Publications of Stefano Curtarolo :chronological combined listing:
%% Papers Published
@article{fds322625,
Author = {Nyshadham, C and Oses, C and Hansen, JE and Takeuchi, I and Curtarolo,
S and Hart, GLW},
Title = {A computational high-throughput search for new ternary
superalloys},
Journal = {Acta Materialia},
Volume = {122},
Pages = {438-447},
Publisher = {Elsevier BV},
Year = {2017},
Month = {January},
url = {http://dx.doi.org/10.1016/j.actamat.2016.09.017},
Abstract = {In 2006, a novel cobalt-based superalloy was discovered [1]
with mechanical properties better than some conventional
nickel-based superalloys. As with conventional superalloys,
its high performance arises from the precipitate-hardening
effect of a coherent L12 phase, which is in two-phase
equilibrium with the fcc matrix. Inspired by this unexpected
discovery of an L12 ternary phase, we performed a
first-principles search through 2224 ternary metallic
systems for analogous precipitate-hardening phases of the
form X3[A0.5,B0.5], where X = Ni, Co, or Fe, and [A,B] = Li,
Be, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn
Ga, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb,
Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, or Tl. We found 102
systems that have a smaller decomposition energy and a lower
formation enthalpy than the Co3(Al, W) superalloy. They have
a stable two-phase equilibrium with the host matrix within
the concentration range 0 < x < 1 (X3[Ax,B1−x]) and have a
relative lattice mismatch with the host matrix of less than
or equal to 5%. These new candidates, narrowed from 2224
systems, suggest possible experimental exploration for
identifying new superalloys. Of these 102 systems, 37 are
new; they have no reported phase diagrams in standard
databases. Based on cost, experimental difficulty, and
toxicity, we limit these 37 to a shorter list of six
promising candidates of immediate interest. Our calculations
are consistent with current experimental literature where
data exists.},
Doi = {10.1016/j.actamat.2016.09.017},
Key = {fds322625}
}
@article{fds375369,
Author = {Divilov, S and Eckert, H and Toher, C and Friedrich, R and Zettel, AC and Brenner, DW and Fahrenholtz, WG and Wolfe, DE and Zurek, E and Maria,
JP and Hotz, N and Campilongo, X and Curtarolo, S},
Title = {A priori procedure to establish spinodal decomposition in
alloys},
Journal = {Acta Materialia},
Volume = {266},
Year = {2024},
Month = {March},
url = {http://dx.doi.org/10.1016/j.actamat.2024.119667},
Abstract = {Spinodal decomposition can improve a number of essential
properties in materials, especially hardness. Yet, the
theoretical prediction of the onset of this phenomenon
(e.g., temperature) and its microstructure (e.g.,
wavelength) often requires input parameters coming from
costly and time-consuming experimental efforts, hindering
rational materials optimization. Here, we present a
procedure where such parameters are not derived from
experiments. First, we calculate the spinodal temperature by
modeling nucleation in the solid solution while approaching
the spinode boundary. Then, we compute the spinodal
wavelength self-consistently using a few reasonable
approximations. Our results show remarkable agreement with
experiments and, for NiRh, the calculated yield strength due
to spinodal microstructures surpasses even those of Ni-based
superalloys. We believe that this procedure will accelerate
the exploration of the complex materials experiencing
spinodal decomposition, critical for their macroscopic
properties.},
Doi = {10.1016/j.actamat.2024.119667},
Key = {fds375369}
}
@article{fds261071,
Author = {Yang, K and Setyawan, W and Wang, S and Buongiorno Nardelli and M and Curtarolo, S},
Title = {A search model for topological insulators with
high-throughput robustness descriptors.},
Journal = {Nature materials},
Volume = {11},
Number = {7},
Pages = {614-619},
Year = {2012},
Month = {May},
ISSN = {1476-1122},
url = {http://www.ncbi.nlm.nih.gov/pubmed/22581314},
Abstract = {Topological insulators (TI) are becoming one of the most
studied classes of novel materials because of their great
potential for applications ranging from spintronics to
quantum computers. To fully integrate TI materials in
electronic devices, high-quality epitaxial
single-crystalline phases with sufficiently large bulk
bandgaps are necessary. Current efforts have relied mostly
on costly and time-consuming trial-and-error procedures.
Here we show that by defining a reliable and accessible
descriptor , which represents the topological robustness or
feasibility of the candidate, and by searching the quantum
materials repository aflowlib.org, we have automatically
discovered 28 TIs (some of them already known) in five
different symmetry families. These include peculiar ternary
halides, Cs{Sn,Pb,Ge}{Cl,Br,I}(3), which could have been
hardly anticipated without high-throughput means. Our search
model, by relying on the significance of repositories in
materials development, opens new avenues for the discovery
of more TIs in different and unexplored classes of
systems.},
Doi = {10.1038/nmat3332},
Key = {fds261071}
}
@article{fds376865,
Author = {Filipovic, S and Obradovic, N and Hilmas, GE and Fahrenholtz, WG and Brenner, DW and Maria, JP and Wolfe, DE and Zurek, E and Campilongo, X and Curtarolo, S},
Title = {A super-hard high entropy boride containing Hf, Mo, Ti, V,
and W},
Journal = {Journal of the American Ceramic Society},
Year = {2024},
Month = {January},
url = {http://dx.doi.org/10.1111/jace.19795},
Abstract = {Super-hard (Hf,Mo,Ti,V,W)B2 was synthesized by
boro-carbothermal reduction and densified by spark plasma
sintering. This composition was produced for the first time
as a single-phase ceramic in the present research. The
optimized ceramic had a single hexagonal AlB2-type
crystalline phase with a grain size of 3.8 µm and
homogeneous distribution of the constituent metals. The
Vickers hardness exhibited the indentation size effect,
increasing from 27 GPa at a load of 9.8 N to as high as
66 GPa at a load of 0.49 N. This is the highest hardness
reported to date for high entropy boride
ceramics.},
Doi = {10.1111/jace.19795},
Key = {fds376865}
}
@article{fds261061,
Author = {Chepulskii, RV and Curtarolo, S},
Title = {Ab initio insights on the shapes of platinum
nanocatalysts.},
Journal = {ACS Nano},
Volume = {5},
Number = {1},
Pages = {247-254},
Year = {2011},
Month = {January},
url = {http://www.ncbi.nlm.nih.gov/pubmed/21171575},
Abstract = {Catalytic, chemical, optical, and electronic properties of
nanocrystals are strongly influenced by their faceting. A
variational approach based on quantum mechanical energies is
introduced to evaluate stable and metastable shapes of Pt
nanocrystals. The method leads to a nanoscale equation of
state, which is solved self-consistently. It is found that
the surface energy dependence on the lattice parameter is
the key factor controlling the equilibrium stability of the
crystal shapes. The variational approach, capable of
predicting the changes in the hierarchy of crystals' shapes
with respect to size, explains experimental results and
establishes a new direction to search for better
catalysts.},
Doi = {10.1021/nn102570c},
Key = {fds261061}
}
@article{04308277415,
Author = {Wang, Y and Curtarolo, S and Jiang, C and Arroyave, R and Wang, T and Ceder, G and Chen, LQ and Liu, ZK},
Title = {Ab initio lattice stability in comparison with CALPHAD
lattice stability},
Journal = {Calphad: Computer Coupling of Phase Diagrams and
Thermochemistry},
Volume = {28},
Number = {1},
Pages = {79-90},
Publisher = {Elsevier BV},
Year = {2004},
url = {http://dx.doi.org/10.1016/j.calphad.2004.05.002},
Keywords = {Crystal lattices;System stability;Phase transitions;Binary
alloys;Thermodynamics;Gradient methods;Approximation
theory;Database systems;Computer simulation;},
Abstract = {A systematic first-principles calculation for the total
energies of 78 pure elemental solids has been performed at
zero Kelvin using the projector augmented-wave method within
the generalized gradient approximation. The total energy
differences, i.e. lattice stabilities, among the
face-centered-cubic (fcc), body-centered-cubic (bcc), and
hexagonal-close-packed (hcp) crystal structures are studied
and compared with the Scientific Group Thermodata Europe
(SGTE) database developed by the CALPHAD method. For
non-transitional elements, favorable comparison is observed,
while for the majority of transition elements, particularly
the V, Cr, Mn, Fe, and Co group elements, significant
discrepancies exist. The Bain/tetragonal distortion analysis
between fcc and bcc structures shows that when one structure
is stable, the other is unstable, and the higher the energy
of the unstable structure, the larger the discrepancy.
Through analysis of the alloying effect in binary systems,
we conclude that the lattice stability of unstable
structures obtained through extrapolation of
first-principles calculations in binary systems is close to
the SGTE lattice stability obtained by the CALPHAD method.
© 2004 Elsevier Ltd. All rights reserved.},
Doi = {10.1016/j.calphad.2004.05.002},
Key = {04308277415}
}
@article{fds332957,
Author = {Sanvito, S and Oses, C and Xue, J and Tiwari, A and Zic, M and Archer, T and Tozman, P and Venkatesan, M and Coey, M and Curtarolo,
S},
Title = {Accelerated discovery of new magnets in the Heusler alloy
family.},
Journal = {Science advances},
Volume = {3},
Number = {4},
Pages = {e1602241},
Year = {2017},
Month = {April},
url = {http://dx.doi.org/10.1126/sciadv.1602241},
Abstract = {Magnetic materials underpin modern technologies, ranging
from data storage to energy conversion to contactless
sensing. However, the development of a new high-performance
magnet is a long and often unpredictable process, and only
about two dozen magnets are featured in mainstream
applications. We describe a systematic pathway to the design
of novel magnetic materials, which demonstrates a high
throughput and discovery speed. On the basis of an extensive
electronic structure library of Heusler alloys containing
236,115 prototypical compounds, we filtered those displaying
magnetic order and established whether they can be
fabricated at thermodynamic equilibrium. Specifically, we
carried out a full stability analysis of intermetallic
Heusler alloys made only of transition metals. Among the
possible 36,540 prototypes, 248 were thermodynamically
stable but only 20 were magnetic. The magnetic ordering
temperature, <i>T</i><sub>C</sub>, was estimated by a
regression calibrated on the experimental
<i>T</i><sub>C</sub> of about 60 known compounds. As a final
validation, we attempted the synthesis of a few of the
predicted compounds and produced two new magnets:
Co<sub>2</sub>MnTi, which displays a remarkably high
<i>T</i><sub>C</sub> in perfect agreement with the
predictions, and Mn<sub>2</sub>PtPd, which is an
antiferromagnet. Our work paves the way for large-scale
design of novel magnetic materials at potentially high
speed.},
Doi = {10.1126/sciadv.1602241},
Key = {fds332957}
}
@article{05419410407,
Author = {Curtarolo, S and Morgan, D and Ceder, G},
Title = {Accuracy of ab initio methods in predicting the crystal
structures of metals: A review of 80 binary
alloys},
Journal = {Calphad: Computer Coupling of Phase Diagrams and
Thermochemistry},
Volume = {29},
Number = {3},
Pages = {163-211},
Publisher = {Elsevier BV},
Year = {2005},
url = {http://dx.doi.org/10.1016/j.calphad.2005.01.002},
Keywords = {Problem solving;Data reduction;Computational methods;Ground
state;Palladium;Binary alloys;Intermetallics;},
Abstract = {Predicting and characterizing the crystal structure of
materials is a key problem in materials research and
development. We report the results of ab initio LDA/GGA
computations for the following systems: AgAu, AgCd, AgMg,
AgMo*, AgNa, AgNb*, AgPd, AgRh *, AgRu*, AgTc*, AgTi, AgY,
AgZr, AlSc, AuCd, AuMo*, AuNb, AuPd, AuPt*, AuRh*, AuRu*,
AuSc, AuTc*, AuTi, AuY, AuZr, CdMo*, CdNb*, CdPd, CdPt,
CdRh, CdRu*, CdTc*, CdTi, CdY, CdZr, CrMg *, MoNb, MoPd,
MoPt, MoRh, MoRu, MoTc*, MoTi, MoY *, MoZr, NbPd, NbPt,
NbRh, NbRu, NbTc, NbY *, NbZr*, PdPt, PdRh*, PdRu*, PdTc,
PdTi, PdY, PdZr, PtRh, PtRu, PtY, PtTc, PtTi, PtZr, RhRu,
RhTc, RhTi, RhY, RhZr, RuTi, RuTc, RuY, RuZr, TcTi, TcY,
TcZr, TiZr*, Y Zr* (*= systems in which the ab initio method
predicts that no compounds are stable). A detailed
comparison to experimental data confirms the high accuracy
with which ab initio methods can predict ground states.
© 2005 Elsevier Ltd. All rights reserved.},
Doi = {10.1016/j.calphad.2005.01.002},
Key = {05419410407}
}
@article{fds322627,
Author = {D'Amico, P and Agapito, L and Catellani, A and Ruini, A and Curtarolo,
S and Fornari, M and Nardelli, MB and Calzolari, A},
Title = {Accurate ab initio tight-binding Hamiltonians: Effective
tools for electronic transport and optical spectroscopy from
first principles},
Journal = {Physical Review B},
Volume = {94},
Number = {16},
Publisher = {American Physical Society (APS)},
Year = {2016},
Month = {October},
url = {http://dx.doi.org/10.1103/PhysRevB.94.165166},
Abstract = {The calculations of electronic transport coefficients and
optical properties require a very dense interpolation of the
electronic band structure in reciprocal space that is
computationally expensive and may have issues with band
crossing and degeneracies. Capitalizing on a recently
developed pseudoatomic orbital projection technique, we
exploit the exact tight-binding representation of the
first-principles electronic structure for the purposes of
(i) providing an efficient strategy to explore the full band
structure En(k), (ii) computing the momentum operator
differentiating directly the Hamiltonian, and (iii)
calculating the imaginary part of the dielectric function.
This enables us to determine the Boltzmann transport
coefficients and the optical properties within the
independent particle approximation. In addition, the local
nature of the tight-binding representation facilitates the
calculation of the ballistic transport within the Landauer
theory for systems with hundreds of atoms. In order to
validate our approach we study the multivalley band
structure of CoSb3 and a large core-shell nanowire using the
ACBN0 functional. In CoSb3 we point the many band minima
contributing to the electronic transport that enhance the
thermoelectric properties; for the core-shell nanowire we
identify possible mechanisms for photo-current generation
and justify the presence of protected transport channels in
the wire.},
Doi = {10.1103/PhysRevB.94.165166},
Key = {fds322627}
}
@article{fds322632,
Author = {Agapito, LA and Ismail-Beigi, S and Curtarolo, S and Fornari, M and Nardelli, MB},
Title = {Accurate tight-binding Hamiltonian matrices from ab initio
calculations: Minimal basis sets},
Journal = {Physical Review B},
Volume = {93},
Number = {3},
Publisher = {American Physical Society (APS)},
Year = {2016},
Month = {January},
url = {http://dx.doi.org/10.1103/PhysRevB.93.035104},
Abstract = {Projection of Bloch states obtained from quantum-mechanical
calculations onto atomic orbitals is the fastest scheme to
construct ab initio tight-binding Hamiltonian matrices.
However, the presence of spurious states and unphysical
hybridizations of the tight-binding eigenstates has hindered
the applicability of this construction. Here we demonstrate
that those spurious effects are due to the inclusion of
Bloch states with low projectability. The mechanism for the
formation of those effects is derived analytically. We
present an improved scheme for the removal of the spurious
states which results in an efficient scheme for the
construction of highly accurate ab initio tight-binding
Hamiltonians.},
Doi = {10.1103/PhysRevB.93.035104},
Key = {fds322632}
}
@article{fds322630,
Author = {Agapito, LA and Fornari, M and Ceresoli, D and Ferretti, A and Curtarolo, S and Nardelli, MB},
Title = {Accurate tight-binding Hamiltonians for two-dimensional and
layered materials},
Journal = {Physical Review B},
Volume = {93},
Number = {12},
Publisher = {American Physical Society (APS)},
Year = {2016},
Month = {March},
url = {http://dx.doi.org/10.1103/PhysRevB.93.125137},
Abstract = {We present a scheme to controllably improve the accuracy of
tight-binding Hamiltonian matrices derived by projecting the
solutions of plane-wave ab initio calculations on
atomic-orbital basis sets. By systematically increasing the
completeness of the basis set of atomic orbitals, we are
able to optimize the quality of the band-structure
interpolation over wide energy ranges including unoccupied
states. This methodology is applied to the case of
interlayer and image states, which appear several eV above
the Fermi level in materials with large interstitial regions
or surfaces such as graphite and graphene. Due to their
spatial localization in the empty regions inside or outside
of the system, these states have been inaccessible to
traditional tight-binding models and even to ab initio
calculations with atom-centered basis functions.},
Doi = {10.1103/PhysRevB.93.125137},
Key = {fds322630}
}
@article{fds359111,
Author = {Cerasoli, FT and Supka, AR and Jayaraj, A and Costa, M and Siloi, I and Sławińska, J and Curtarolo, S and Fornari, M and Ceresoli, D and Buongiorno Nardelli and M},
Title = {Advanced modeling of materials with PAOFLOW 2.0: New
features and software design},
Journal = {Computational Materials Science},
Volume = {200},
Year = {2021},
Month = {December},
url = {http://dx.doi.org/10.1016/j.commatsci.2021.110828},
Abstract = {Recent research in materials science opens exciting
perspectives to design novel quantum materials and devices,
but it calls for quantitative predictions of properties
which are not accessible in standard first principles
packages. PAOFLOW, is a software tool that constructs
tight-binding Hamiltonians from self-consistent electronic
wavefunctions by projecting onto a set of atomic orbitals.
The electronic structure provides numerous materials
properties that otherwise would have to be calculated via
phenomenological models. In this paper, we describe recent
re-design of the code as well as the new features and
improvements in performance. In particular, we have
implemented symmetry operations for unfolding equivalent
k-points, which drastically reduces the runtime requirements
of first principles calculations, and we have provided
internal routines of projections onto atomic orbitals
enabling generation of real space atomic orbitals. Moreover,
we have included models for non-constant relaxation time in
electronic transport calculations, doubling the real space
dimensions of the Hamiltonian as well as the construction of
Hamiltonians directly from analytical models. Importantly,
PAOFLOW has been now converted into a Python package, and is
streamlined for use directly within other Python codes. The
new object oriented design treats PAOFLOW's computational
routines as class methods, providing an API for explicit
control of each calculation.},
Doi = {10.1016/j.commatsci.2021.110828},
Key = {fds359111}
}
@article{fds376104,
Author = {Toher, C and Curtarolo, S},
Title = {AFLOW for Alloys},
Journal = {Journal of Phase Equilibria and Diffusion},
Year = {2024},
Month = {January},
url = {http://dx.doi.org/10.1007/s11669-024-01084-0},
Abstract = {Many different types of phases can form within alloys, from
highly-ordered intermetallic compounds, to
structurally-ordered but chemically-disordered solid
solutions, and structurally-disordered (i.e. amorphous)
metallic glasses. The different types of phases display very
different properties, so predicting phase formation is
important for understanding how materials will behave. Here,
we review how first-principles data from the AFLOW
repository and the aflow++ software can be used to predict
phase formation in alloys, and describe some general trends
that can be deduced from the data, particularly with respect
to the importance of disorder and entropy in multicomponent
systems.},
Doi = {10.1007/s11669-024-01084-0},
Key = {fds376104}
}
@article{fds367889,
Author = {Oses, C and Esters, M and Hicks, D and Divilov, S and Eckert, H and Friedrich, R and Mehl, MJ and Smolyanyuk, A and Campilongo, X and van de
Walle, A and Schroers, J and Kusne, AG and Takeuchi, I and Zurek, E and Nardelli, MB and Fornari, M and Lederer, Y and Levy, O and Toher, C and Curtarolo, S},
Title = {aflow++: A C++ framework for autonomous materials
design},
Journal = {Computational Materials Science},
Volume = {217},
Year = {2023},
Month = {January},
url = {http://dx.doi.org/10.1016/j.commatsci.2022.111889},
Abstract = {The realization of novel technological opportunities given
by computational and autonomous materials design requires
efficient and effective frameworks. For more than two
decades, aflow++ (Automatic-Flow Framework for Materials
Discovery) has provided an interconnected collection of
algorithms and workflows to address this challenge. This
article contains an overview of the software and some of its
most heavily-used functionalities, including algorithmic
details, standards, and examples. Key thrusts are
highlighted: the calculation of structural, electronic,
thermodynamic, and thermomechanical properties in addition
to the modeling of complex materials, such as high-entropy
ceramics and bulk metallic glasses. The aflow++ software
prioritizes interoperability, minimizing the number of
independent parameters and tolerances. It ensures
consistency of results across property sets — facilitating
machine learning studies. The software also features various
validation schemes, offering real-time quality assurance for
data generated in a high-throughput fashion. Altogether,
these considerations contribute to the development of large
and reliable materials databases that can ultimately deliver
future materials systems.},
Doi = {10.1016/j.commatsci.2022.111889},
Key = {fds367889}
}
@article{fds375967,
Author = {Friedrich, R and Curtarolo, S},
Title = {AFLOW-CCE for the thermodynamics of ionic
materials.},
Journal = {The Journal of chemical physics},
Volume = {160},
Number = {4},
Pages = {042501},
Year = {2024},
Month = {January},
url = {http://dx.doi.org/10.1063/5.0184917},
Abstract = {Accurate thermodynamic stability predictions enable
data-driven computational materials design. Standard density
functional theory (DFT) approximations have limited accuracy
with average errors of a few hundred meV/atom for ionic
materials, such as oxides and nitrides. Thus, insightful
correction schemes as given by the coordination corrected
enthalpies (CCE) method, based on an intuitive
parametrization of DFT errors with respect to coordination
numbers and cation oxidation states, present a simple, yet
accurate solution to enable materials stability assessments.
Here, we illustrate the computational capabilities of our
AFLOW-CCE software by utilizing our previous results for
oxides and introducing new results for nitrides. The
implementation reduces the deviations between theory and
experiment to the order of the room temperature thermal
energy scale, i.e., ∼25 meV/atom. The automated
corrections for both materials classes are freely available
within the AFLOW ecosystem via the AFLOW-CCE module,
requiring only structural inputs.},
Doi = {10.1063/5.0184917},
Key = {fds375967}
}
@article{fds339372,
Author = {Oses, C and Gossett, E and Hicks, D and Rose, F and Mehl, MJ and Perim, E and Takeuchi, I and Sanvito, S and Scheffler, M and Lederer, Y and Levy, O and Toher, C and Curtarolo, S},
Title = {AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase
Stability Analysis.},
Journal = {Journal of chemical information and modeling},
Volume = {58},
Number = {12},
Pages = {2477-2490},
Year = {2018},
Month = {December},
url = {http://dx.doi.org/10.1021/acs.jcim.8b00393},
Abstract = {A priori prediction of phase stability of materials is a
challenging practice, requiring knowledge of all
energetically competing structures at formation conditions.
Large materials repositories-housing properties of both
experimental and hypothetical compounds-offer a path to
prediction through the construction of informatics-based, ab
initio phase diagrams. However, limited access to relevant
data and software infrastructure has rendered thermodynamic
characterizations largely peripheral, despite their
continued success in dictating synthesizability. Herein, a
new module is presented for autonomous thermodynamic
stability analysis, implemented within the open-source, ab
initio framework AFLOW. Powered by the AFLUX Search-API,
AFLOW-CHULL leverages data of more than 1.8 million
compounds characterized in the AFLOW.org repository, and can
be employed locally from any UNIX-like computer. The module
integrates a range of functionality: the identification of
stable phases and equivalent structures, phase coexistence,
measures for robust stability, and determination of
decomposition reactions. As a proof of concept,
thermodynamic characterizations have been performed for more
than 1300 binary and ternary systems, enabling the
identification of several candidate phases for synthesis
based on their relative stability criterion-including 17
promising C15 <sub>b</sub>-type structures and 2
half-Heuslers. In addition to a full report included herein,
an interactive, online web application has been developed
showcasing the results of the analysis and is located at
aflow.org/aflow-chull .},
Doi = {10.1021/acs.jcim.8b00393},
Key = {fds339372}
}
@article{fds335879,
Author = {Gossett, E and Toher, C and Oses, C and Isayev, O and Legrain, F and Rose,
F and Zurek, E and Carrete, J and Mingo, N and Tropsha, A and Curtarolo,
S},
Title = {AFLOW-ML: A RESTful API for machine-learning predictions of
materials properties},
Journal = {Computational Materials Science},
Volume = {152},
Pages = {134-145},
Publisher = {Elsevier BV},
Year = {2018},
Month = {September},
url = {http://dx.doi.org/10.1016/j.commatsci.2018.03.075},
Abstract = {Machine learning approaches, enabled by the emergence of
comprehensive databases of materials properties, are
becoming a fruitful direction for materials analysis. As a
result, a plethora of models have been constructed and
trained on existing data to predict properties of new
systems. These powerful methods allow researchers to target
studies only at interesting materials – neglecting the
non-synthesizable systems and those without the desired
properties – thus reducing the amount of resources spent
on expensive computations and/or time-consuming experimental
synthesis. However, using these predictive models is not
always straightforward. Often, they require a panoply of
technical expertise, creating barriers for general users.
AFLOW-ML (AFLOW Machine Learning) overcomes the problem by
streamlining the use of the machine learning methods
developed within the AFLOW consortium. The framework
provides an open RESTful API to directly access the
continuously updated algorithms, which can be transparently
integrated into any workflow to retrieve predictions of
electronic, thermal and mechanical properties. These types
of interconnected cloud-based applications are envisioned to
be capable of further accelerating the adoption of machine
learning methods into materials development.},
Doi = {10.1016/j.commatsci.2018.03.075},
Key = {fds335879}
}
@article{fds346754,
Author = {Nath, P and Usanmaz, D and Hicks, D and Oses, C and Fornari, M and Buongiorno Nardelli and M and Toher, C and Curtarolo,
S},
Title = {AFLOW-QHA3P: Robust and automated method to compute
thermodynamic properties of solids},
Journal = {Physical Review Materials},
Volume = {3},
Number = {7},
Year = {2019},
Month = {July},
url = {http://dx.doi.org/10.1103/PhysRevMaterials.3.073801},
Abstract = {Accelerating the calculations of finite-temperature
thermodynamic properties is a major challenge for rational
materials design. Reliable methods can be quite expensive,
limiting their applicability in autonomous high-throughput
workflows. Here, the three-phonon quasiharmonic
approximation (QHA) method is introduced, requiring only
three phonon calculations to obtain a thorough
characterization of the material. Leveraging a Taylor
expansion of the phonon frequencies around the equilibrium
volume, the method efficiently resolves the volumetric
thermal expansion coefficient, specific heat at constant
pressure, the enthalpy, and bulk modulus. Results from the
standard QHA and experiments corroborate the procedure, and
additional comparisons are made with the recently developed
self-consistent QHA. The three approaches - three-phonon,
standard, and self-consistent QHAs - are all included within
the open-source ab initio framework aflow, allowing the
automated determination of properties with various
implementations within the same framework.},
Doi = {10.1103/PhysRevMaterials.3.073801},
Key = {fds346754}
}
@article{fds335880,
Author = {Hicks, D and Oses, C and Gossett, E and Gomez, G and Taylor, RH and Toher,
C and Mehl, MJ and Levy, O and Curtarolo, S},
Title = {AFLOW-SYM: platform for the complete, automatic and
self-consistent symmetry analysis of crystals.},
Journal = {Acta crystallographica. Section A, Foundations and
advances},
Volume = {74},
Number = {Pt 3},
Pages = {184-203},
Year = {2018},
Month = {May},
url = {http://dx.doi.org/10.1107/s2053273318003066},
Abstract = {Determination of the symmetry profile of structures is a
persistent challenge in materials science. Results often
vary amongst standard packages, hindering autonomous
materials development by requiring continuous user attention
and educated guesses. This article presents a robust
procedure for evaluating the complete suite of symmetry
properties, featuring various representations for the point,
factor and space groups, site symmetries and Wyckoff
positions. The protocol determines a system-specific mapping
tolerance that yields symmetry operations entirely
commensurate with fundamental crystallographic principles.
The self-consistent tolerance characterizes the effective
spatial resolution of the reported atomic positions. The
approach is compared with the most used programs and is
successfully validated against the space-group information
provided for over 54 000 entries in the Inorganic Crystal
Structure Database (ICSD). Subsequently, a complete symmetry
analysis is applied to all 1.7+ million entries of the AFLOW
data repository. The AFLOW-SYM package has been implemented
in, and made available for, public use through the automated
ab initio framework AFLOW.},
Doi = {10.1107/s2053273318003066},
Key = {fds335880}
}
@article{fds355495,
Author = {Hicks, D and Toher, C and Ford, DC and Rose, F and Santo, CD and Levy, O and Mehl, MJ and Curtarolo, S},
Title = {AFLOW-XtalFinder: a reliable choice to identify crystalline
prototype},
Journal = {npj Computational Materials},
Volume = {7},
Number = {1},
Year = {2021},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-020-00483-4},
Abstract = {The accelerated growth rate of repository entries in
crystallographic databases makes it arduous to identify and
classify their prototype structures. The open-source
AFLOW-XtalFinder package was developed to solve this
problem. It symbolically maps structures into standard
designations following the AFLOW Prototype Encyclopedia and
calculates the internal degrees of freedom consistent with
the International Tables for Crystallography. To ensure
uniqueness, structures are analyzed and compared via
symmetry, local atomic geometries, and crystal mapping
techniques, simultaneously grouping them by similarity. The
software (i) distinguishes distinct crystal prototypes and
atom decorations, (ii) determines equivalent spin
configurations, (iii) reveals compounds with similar
properties, and (iv) guides the discovery of unexplored
materials. The operations are accessible through a Python
module ready for workflows, and through command line syntax.
All the 4+ million compounds in the AFLOW.org repositories
are mapped to their ideal prototype, allowing users to
search database entries via symbolic structure-type.
Furthermore, 15,000 unique structures — sorted by
prevalence — are extracted from the AFLOW-ICSD catalog to
serve as future prototypes in the Encyclopedia.},
Doi = {10.1038/s41524-020-00483-4},
Key = {fds355495}
}
@article{fds367616,
Author = {Esters, M and Oses, C and Divilov, S and Eckert, H and Friedrich, R and Hicks, D and Mehl, MJ and Rose, F and Smolyanyuk, A and Calzolari, A and Campilongo, X and Toher, C and Curtarolo, S},
Title = {aflow.org: A web ecosystem of databases, software and
tools},
Journal = {Computational Materials Science},
Volume = {216},
Year = {2023},
Month = {January},
url = {http://dx.doi.org/10.1016/j.commatsci.2022.111808},
Abstract = {To enable materials databases supporting computational and
experimental research, it is critical to develop platforms
that both facilitate access to the data and provide the
tools used to generate/analyze it — all while considering
the diversity of users’ experience levels and usage needs.
The recently formulated FAIR principles (Findable,
Accessible, Interoperable, and Reusable) establish a common
framework to aid these efforts. This article describes
aflow.org, a web ecosystem developed to provide
FAIR-compliant access to the AFLOW databases. Graphical and
programmatic retrieval methods are offered, ensuring
accessibility for all experience levels and data needs.
aflow.org goes beyond data-access by providing applications
to important features of the AFLOW software [1], assisting
users in their own calculations without the need to install
the entire high-throughput framework. Outreach commitments
to provide AFLOW tutorials and materials science education
to a global and diverse audiences will also be
presented.},
Doi = {10.1016/j.commatsci.2022.111808},
Key = {fds367616}
}
@article{fds326322,
Author = {Supka, AR and Lyons, TE and Liyanage, L and D'Amico, P and Al Rahal Al
Orabi and R and Mahatara, S and Gopal, P and Toher, C and Ceresoli, D and Calzolari, A and Curtarolo, S and Nardelli, MB and Fornari,
M},
Title = {AFLOWπ: A minimalist approach to high-throughput ab initio
calculations including the generation of tight-binding
hamiltonians},
Journal = {Computational Materials Science},
Volume = {136},
Pages = {76-84},
Publisher = {Elsevier BV},
Year = {2017},
Month = {August},
url = {http://dx.doi.org/10.1016/j.commatsci.2017.03.055},
Abstract = {Tight-binding models provide a conceptually transparent and
computationally efficient method to represent the electronic
properties of materials. With AFLOWπ we introduce a
framework for high-throughput first principles calculations
that automatically generates tight-binding hamiltonians
without any additional input. Several additional features
are included in AFLOWπ with the intent to simplify the
self-consistent calculation of Hubbard U corrections, the
calculations of phonon dispersions, elastic properties,
complex dielectric constants, and electronic transport
coefficients. As examples we show how to compute the optical
properties of layered nitrides in the AMN2 family, and the
elastic and vibrational properties of binary halides with
CsCl and NaCl structure.},
Doi = {10.1016/j.commatsci.2017.03.055},
Key = {fds326322}
}
@article{fds327241,
Author = {Rose, F and Toher, C and Gossett, E and Oses, C and Nardelli, MB and Fornari, M and Curtarolo, S},
Title = {AFLUX: The LUX materials search API for the AFLOW data
repositories},
Journal = {Computational Materials Science},
Volume = {137},
Pages = {362-370},
Publisher = {Elsevier BV},
Year = {2017},
Month = {September},
url = {http://dx.doi.org/10.1016/j.commatsci.2017.04.036},
Abstract = {Automated computational materials science frameworks rapidly
generate large quantities of materials data for accelerated
materials design. In order to take advantage of these large
databases, users should have the ability to efficiently
search and extract the desired data. Therefore, we have
extended the data-oriented AFLOW-repository
Application-Program-Interface (API) (Comput. Mater. Sci. 93,
178 (2014)) to enable programmatic access to search queries.
A Uniform Resource Identifier (URI)-based search API is
proposed for the construction of complex queries for remote
creation and retrieval of customized data sets. It is
expected that the new language, AFLUX, from “Automatic
Flow of LUX (light)”, will enable remote search operations
on the AFLOW set of computational materials science data
repositories. In addition, AFLUX facilitates the
verification and validation of the data in the AFLOW
repositories.},
Doi = {10.1016/j.commatsci.2017.04.036},
Key = {fds327241}
}
@article{fds323707,
Author = {Li, G and Zhang, D and Qiao, Q and Yu, Y and Peterson, D and Zafar, A and Kumar, R and Curtarolo, S and Hunte, F and Shannon, S and Zhu, Y and Yang,
W and Cao, L},
Title = {All The Catalytic Active Sites of MoS2 for
Hydrogen Evolution.},
Journal = {Journal of the American Chemical Society},
Volume = {138},
Number = {51},
Pages = {16632-16638},
Year = {2016},
Month = {December},
url = {http://dx.doi.org/10.1021/jacs.6b05940},
Abstract = {MoS<sub>2</sub> presents a promising low-cost catalyst for
the hydrogen evolution reaction (HER), but the understanding
about its active sites has remained limited. Here we present
an unambiguous study of the catalytic activities of all
possible reaction sites of MoS<sub>2</sub>, including edge
sites, sulfur vacancies, and grain boundaries. We
demonstrate that, in addition to the well-known
catalytically active edge sites, sulfur vacancies provide
another major active site for the HER, while the catalytic
activity of grain boundaries is much weaker. The intrinsic
turnover frequencies (Tafel slopes) of the edge sites,
sulfur vacancies, and grain boundaries are estimated to be
7.5 s<sup>-1</sup> (65-75 mV/dec), 3.2 s<sup>-1</sup> (65-85
mV/dec), and 0.1 s<sup>-1</sup> (120-160 mV/dec),
respectively. We also demonstrate that the catalytic
activity of sulfur vacancies strongly depends on the density
of the vacancies and the local crystalline structure in
proximity to the vacancies. Unlike edge sites, whose
catalytic activity linearly depends on the length, sulfur
vacancies show optimal catalytic activities when the vacancy
density is in the range of 7-10%, and the number of sulfur
vacancies in high crystalline quality MoS<sub>2</sub> is
higher than that in low crystalline quality MoS<sub>2</sub>,
which may be related with the proximity of different local
crystalline structures to the vacancies.},
Doi = {10.1021/jacs.6b05940},
Key = {fds323707}
}
@article{fds332899,
Author = {Plata, JJ and Nath, P and Usanmaz, D and Carrete, J and Toher, C and De
Jong, M and Asta, M and Fornari, M and Nardelli, MB and Curtarolo,
S},
Title = {An efficient and accurate framework for calculating lattice
thermal conductivity of solids: AFLOW - AAPL Automatic
Anharmonic Phonon Library},
Journal = {npj Computational Materials},
Volume = {3},
Number = {1},
Publisher = {Springer Nature},
Year = {2017},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-017-0046-7},
Abstract = {One of the most accurate approaches for calculating lattice
thermal conductivity, κ ℓ DMPSID=1, is solving the
Boltzmann transport equation starting from third-order
anharmonic force constants. In addition to the underlying
approximations of ab-initio parameterization, two main
challenges are associated with this path: high computational
costs and lack of automation in the frameworks using this
methodology, which affect the discovery rate of novel
materials with ad-hoc properties. Here, the Automatic
Anharmonic Phonon Library (AAPL) is presented. It
efficiently computes interatomic force constants by making
effective use of crystal symmetry analysis, it solves the
Boltzmann transport equation to obtain κ ℓ DMPSID=2, and
allows a fully integrated operation with minimum user
intervention, a rational addition to the current
high-throughput accelerated materials development framework
AFLOW. An "experiment vs. theory" study of the approach is
shown, comparing accuracy and speed with respect to other
available packages, and for materials characterized by
strong electron localization and correlation. Combining AAPL
with the pseudo-hybrid functional ACBN0 is possible to
improve accuracy without increasing computational
requirements.},
Doi = {10.1038/s41524-017-0046-7},
Key = {fds332899}
}
@article{fds261056,
Author = {Wang, S and Wang, Z and Setyawan, W and Mingo, N and Curtarolo,
S},
Title = {Assessing the Thermoelectric Properties of Sintered
Compounds via High-Throughput Ab-Initio Calculations},
Journal = {Physical Review X},
Volume = {1},
Number = {2},
Pages = {1-8},
Publisher = {American Physical Society (APS)},
Year = {2011},
Month = {December},
ISSN = {2160-3308},
url = {http://dx.doi.org/10.1103/PhysRevX.1.021012},
Abstract = {Several thousand compounds from the Inorganic Crystal
Structure Database have been considered as nanograined,
sintered-powder thermoelectrics with the high-throughput
ab-initio AFLOW framework. Regression analysis unveils that
the power factor is positively correlated with both the
electronic band gap and the carrier effective mass, and that
the probability of having large thermoelectric power factors
increases with the increasing number of atoms per primitive
cell. venues for further investigation are revealed by this
work. These avenues include the role of experimental and
theoretical databases in the development of novel
materials.},
Doi = {10.1103/PhysRevX.1.021012},
Key = {fds261056}
}
@article{6452724,
Author = {Stan, G and Gatica, SM and Boninsegni, M and Curtarolo, S and Cole,
MW},
Title = {Atoms in nanotubes: Small dimensions and variable
dimensionality},
Journal = {American Journal of Physics},
Volume = {67},
Number = {12},
Pages = {1170-1176},
Publisher = {American Association of Physics Teachers
(AAPT)},
Year = {1999},
Month = {January},
ISSN = {0002-9505},
url = {http://dx.doi.org/10.1119/1.19103},
Keywords = {carbon nanotubes;phonons;statistical mechanics;teaching;},
Abstract = {Newly discovered carbon nanotubes provide an environment in
which small atoms move relatively freely. An assembly of
such atoms provides a realization of a quasi-one-dimensional
system which can be used to illustrate the concepts of
statistical physics. © 1999 American Association of Physics
Teachers.},
Doi = {10.1119/1.19103},
Key = {6452724}
}
@article{fds356146,
Author = {Friedrich, R and Esters, M and Oses, C and Ki, S and Brenner, MJ and Hicks,
D and Mehl, MJ and Toher, C and Curtarolo, S},
Title = {Automated coordination corrected enthalpies with
AFLOW-CCE},
Journal = {Physical Review Materials},
Volume = {5},
Number = {4},
Year = {2021},
Month = {April},
url = {http://dx.doi.org/10.1103/PhysRevMaterials.5.043803},
Abstract = {The computational design of materials with ionic bonds poses
a critical challenge to thermodynamic modeling since density
functional theory yields inaccurate predictions of their
formation enthalpies. Progress requires leveraging
physically insightful correction methods. The recently
introduced coordination corrected enthalpies (CCE) method
delivers accurate formation enthalpies with mean absolute
errors close to room temperature thermal energy, i.e., ≈25
meV/atom. The CCE scheme, depending on the number of
cation-anion bonds and oxidation state of the cation,
requires an automated analysis of the system to determine
and apply the correction. Here, we present AFLOW-CCE-our
implementation of CCE into the AFLOW framework for
computational materials design. It features a command line
tool, a web interface, and a Python environment. The
workflow includes a structural analysis, automatically
determines oxidation numbers, and accounts for temperature
effects by parametrizing vibrational contributions to the
formation enthalpy per bond.},
Doi = {10.1103/PhysRevMaterials.5.043803},
Key = {fds356146}
}
@article{fds373513,
Author = {Chen, H and Samanta, S and Zhu, S and Eckert, H and Schroers, J and Curtarolo, S and van de Walle, A},
Title = {Bayesian active machine learning for Cluster expansion
construction},
Journal = {Computational Materials Science},
Volume = {231},
Year = {2024},
Month = {January},
url = {http://dx.doi.org/10.1016/j.commatsci.2023.112571},
Abstract = {The Cluster expansion (CE) is a powerful method for
representing the energetics of alloys from a fit to first
principles energies. However, many common fitting methods
are computationally demanding and do not provide the
guarantee that the system's ground states are preserved.
This paper demonstrates the use of an efficient
implementation of a Bayesian algorithm for cluster expansion
construction that ensures all the input structural energies
are fitted perfectly while reducing computational cost. The
method incorporates an active learning scheme that searches
for new optimal structures to include in the fit. As
performance tests, we calculate the phase diagram of the
Fe–Ir system and study the short range order in an
equimolar MoNbTaVW system. The new method has been
integrated into the Alloy Theoretic Automated Toolkit
(ATAT).},
Doi = {10.1016/j.commatsci.2023.112571},
Key = {fds373513}
}
@article{fds369079,
Author = {Feng, L and Fahrenholtz, WG and Hilmas, GE and Curtarolo,
S},
Title = {Boro/carbothermal reduction co-synthesis of dual-phase
high-entropy boride-carbide ceramics},
Journal = {Journal of the European Ceramic Society},
Volume = {43},
Number = {6},
Pages = {2708-2712},
Year = {2023},
Month = {June},
url = {http://dx.doi.org/10.1016/j.jeurceramsoc.2022.12.056},
Abstract = {Dense, dual-phase (Cr,Hf,Nb,Ta,Ti,Zr)B2-(Cr,Hf,Nb,Ta,Ti,Zr)C
ceramics were synthesized by boro/carbothermal reduction of
oxides and densified by spark plasma sintering. The
high-entropy carbide content was about 14.5 wt%. Grain
growth was suppressed by the pinning effect of the two-phase
ceramic, which resulted in average grain sizes of 2.7 ± 1.3
µm for the high-entropy boride phase and 1.6 ± 0.7 µm for
the high-entropy carbide phase. Vickers hardness values
increased from 25.2 ± 1.1 GPa for an indentation load of
9.81 N to 38.9 ± 2.5 GPa for an indentation load of 0.49 N
due to the indentation size effect. Boro/carbothermal
reduction is a facile process for the synthesis and
densification of dual-phase high entropy boride-carbide
ceramics with both different combinations of transition
metals and different proportions of boride and carbide
phases.},
Doi = {10.1016/j.jeurceramsoc.2022.12.056},
Key = {fds369079}
}
@article{fds261044,
Author = {Chepulskii, RV and Curtarolo, S},
Title = {Calculation of solubility in titanium alloys from first
principles},
Journal = {Acta Materialia},
Volume = {57},
Number = {18},
Pages = {5314-5323},
Publisher = {Elsevier BV},
Year = {2009},
Month = {October},
ISSN = {1359-6454},
url = {http://dx.doi.org/10.1016/j.actamat.2009.07.037},
Abstract = {We present an approach to calculate the atomic bulk
solubility in binary alloys based on the
statistical-thermodynamic theory of dilute lattice gas. The
model considers all the appropriate ground states of the
alloy and results in a simple Arrhenius-type temperature
dependence determined by a "low-solubility formation
enthalpy". This quantity, directly obtainable from first
principles, is defined as the composition derivative of the
compound formation enthalpy with respect to nearby ground
states. We apply the framework and calculate the solubility
of the A solutes in A-Ti alloys (A = Ag, Au, Cd, Co, Cr, Ir,
W, Zn). In addition to determination of unknown
low-temperature ground states for the eight alloys, we find
qualitative agreements with solubility experimental results.
The presented formalism, correct in the low-solubility
limit, should be considered as an appropriate starting point
for estimation of whether a more computationally expensive
formalism is needed. © 2009 Acta Materialia
Inc.},
Doi = {10.1016/j.actamat.2009.07.037},
Key = {fds261044}
}
@article{fds357888,
Author = {Hossain, MD and Borman, T and Kumar, A and Chen, X and Khosravani, A and Kalidindi, SR and Paisley, EA and Esters, M and Oses, C and Toher, C and Curtarolo, S and LeBeau, JM and Brenner, D and Maria,
JP},
Title = {Carbon stoichiometry and mechanical properties of high
entropy carbides},
Journal = {Acta Materialia},
Volume = {215},
Year = {2021},
Month = {August},
url = {http://dx.doi.org/10.1016/j.actamat.2021.117051},
Abstract = {The search for new materials via compositional exploration
has recently led to the discovery of entropy stabilized and
high entropy ceramics. The chemical diversity in the cation
sublattice of high entropy ceramics has led to many enhanced
properties and applications such as reversible energy
storage, low temperature water splitting, amorphous-like
thermal transport in crystalline solids and enhanced
mechanical properties. This work describes the synthesis and
mechanical properties of high entropy (HfNbTaTiZr)Cx thin
films as a function of carbon content. The nature of the
bonding and microstructure evolves as the material
transforms from metallic to ceramic to nanocomposite with
variations in the quantity and types of carbon, yielding
large variations in the film hardness. Through multiple
characterization techniques and first principles
investigations, we separate the roles of microstructure and
bonding characteristics in the mechanical property
development of (HfNbTaTiZr)Cx thin films. This study
presents a strategy to establish the bonding, structure, and
property relationships in chemically disordered high entropy
ceramics, largely based on the relative populations of
filled or empty antibonding states for which there are new
abilities to do so in high configurational entropy systems
that exhibit high solubility of diverse cations while
retaining rocksalt structure.},
Doi = {10.1016/j.actamat.2021.117051},
Key = {fds357888}
}
@article{fds321845,
Author = {Rak, Z and Rost, CM and Lim, M and Sarker, P and Toher, C and Curtarolo, S and Maria, JP and Brenner, DW},
Title = {Charge compensation and electrostatic transferability in
three entropy-stabilized oxides: Results from density
functional theory calculations},
Journal = {Journal of Applied Physics},
Volume = {120},
Number = {9},
Pages = {095105-095105},
Publisher = {AIP Publishing},
Year = {2016},
Month = {September},
url = {http://dx.doi.org/10.1063/1.4962135},
Abstract = {Density functional theory calculations were carried out for
three entropic rocksalt oxides, (Mg0.1Co0.1Ni0.1Cu0.1Zn0.1)O0.5,
termed J14, and J14 + Li and J14 + Sc, to understand the
role of charge neutrality and electronic states on their
properties, and to probe whether simple expressions may
exist that predict stability. The calculations predict that
the average lattice constants of the ternary structures
provide good approximations to that of the random
structures. For J14, Bader charges are transferable between
the binary, ternary, and random structures. For J14 + Sc and
J14 + Li, average Bader charges in the entropic structures
can be estimated from the ternary compositions. Addition of
Sc to J14 reduces the majority of Cu, which show large
displacements from ideal lattice sites, along with reduction
of a few Co and Ni cations. Addition of Li to J14 reduces
the lattice constant, consistent with experiment, and
oxidizes some of Co as well as some of Ni and Cu. The Bader
charges and spin-resolved density of states (DOS) for Co+3
in J14 + Li are very different from Co+2, while for Cu and
Ni the Bader charges form continuous distributions and the
two DOS are similar for the two oxidation states.
Experimental detection of different oxidation states may
therefore be challenging for Cu and Ni compared to Co. Based
on these results, empirical stability parameters for these
entropic oxides may be more complicated than those for
non-oxide entropic solids.},
Doi = {10.1063/1.4962135},
Key = {fds321845}
}
@article{fds299448,
Author = {de Jong, M and Chen, W and Angsten, T and Jain, A and Notestine, R and Gamst, A and Sluiter, M and Krishna Ande and C and van der Zwaag, S and Plata, JJ and Toher, C and Curtarolo, S and Ceder, G and Persson, KA and Asta, M},
Title = {Charting the complete elastic properties of inorganic
crystalline compounds.},
Journal = {Scientific data},
Volume = {2},
Pages = {150009},
Year = {2015},
Month = {January},
url = {http://dx.doi.org/10.1038/sdata.2015.9},
Abstract = {The elastic constant tensor of an inorganic compound
provides a complete description of the response of the
material to external stresses in the elastic limit. It thus
provides fundamental insight into the nature of the bonding
in the material, and it is known to correlate with many
mechanical properties. Despite the importance of the elastic
constant tensor, it has been measured for a very small
fraction of all known inorganic compounds, a situation that
limits the ability of materials scientists to develop new
materials with targeted mechanical responses. To address
this deficiency, we present here the largest database of
calculated elastic properties for inorganic compounds to
date. The database currently contains full elastic
information for 1,181 inorganic compounds, and this number
is growing steadily. The methods used to develop the
database are described, as are results of tests that
establish the accuracy of the data. In addition, we document
the database format and describe the different ways it can
be accessed and analyzed in efforts related to materials
discovery and design.},
Doi = {10.1038/sdata.2015.9},
Key = {fds299448}
}
@article{fds341237,
Author = {Toher, C and Oses, C and Plata, JJ and Hicks, D and Rose, F and Levy, O and De
Jong, M and Asta, M and Fornari, M and Buongiorno Nardelli and M and Curtarolo, S},
Title = {Combining the AFLOW GIBBS and elastic libraries to
efficiently and robustly screen thermomechanical properties
of solids},
Journal = {Physical Review Materials},
Volume = {1},
Number = {1},
Year = {2017},
Month = {June},
url = {http://dx.doi.org/10.1103/PhysRevMaterials.1.015401},
Abstract = {Thorough characterization of the thermomechanical properties
of materials requires difficult and time-consuming
experiments. This severely limits the availability of data
and is one of the main obstacles for the development of
effective accelerated materials design strategies. The rapid
screening of new potential materials requires highly
integrated, sophisticated, and robust computational
approaches. We tackled the challenge by developing an
automated, integrated workflow with robust error-correction
within the AFLOW framework which combines the newly
developed "Automatic Elasticity Library" with the previously
implemented GIBBS method. The first extracts the mechanical
properties from automatic self-consistent stress-strain
calculations, while the latter employs those mechanical
properties to evaluate the thermodynamics within the Debye
model. This new thermoelastic workflow is benchmarked
against a set of 74 experimentally characterized systems to
pinpoint a robust computational methodology for the
evaluation of bulk and shear moduli, Poisson ratios, Debye
temperatures, Grüneisen parameters, and thermal
conductivities of a wide variety of materials. The effect of
different choices of equations of state and
exchange-correlation functionals is examined and the optimum
combination of properties for the Leibfried-Schlömann
prediction of thermal conductivity is identified, leading to
improved agreement with experimental results than the
GIBBS-only approach. The framework has been applied to the
AFLOW.org data repositories to compute the thermoelastic
properties of over 3500 unique materials. The results are
now available online by using an expanded version of the
REST-API described in the Appendix.},
Doi = {10.1103/PhysRevMaterials.1.015401},
Key = {fds341237}
}
@article{fds261045,
Author = {Setyawan, W and Gaume, RM and Feigelson, RS and Curtarolo,
S},
Title = {Comparative study of nonproportionality and electronic band
structures features in scintillator materials},
Journal = {IEEE Transactions on Nuclear Science},
Volume = {56},
Number = {5},
Pages = {2989-2996},
Publisher = {Institute of Electrical and Electronics Engineers
(IEEE)},
Year = {2009},
Month = {October},
ISSN = {0018-9499},
url = {http://dx.doi.org/10.1109/TNS.2009.2027019},
Abstract = {The origin of nonproportionality in scintillator materials
has been a long standing problem for more than four decades.
In this manuscript, we show that, with the help of first
principle modeling, the parameterization of the
nonproportionality for several systems, with respect to
their band structure curvature suggests a correlation
between carrier effective mass and energy response. We
attribute this correlation to the case where free electrons
and holes are the major energy carriers. Excitonic
scintillators do not show such a definitive trend. This
model suggests a potential high-throughput approach for
discovering novel proportional scintillators in the former
class of materials. © 2009 IEEE.},
Doi = {10.1109/TNS.2009.2027019},
Key = {fds261045}
}
@article{05179063153,
Author = {Morgan, D and Ceder, G and Curtarolo, S},
Title = {Computational crystal structure prediction with
high-through-put Ab initio and data mining
methods},
Journal = {JOM},
Volume = {56},
Number = {11},
Pages = {70},
Year = {2004},
Keywords = {Intermetallics;Crystal structure;Data mining;Optimization;},
Abstract = {Crystal structure prediction is an essential step in
rational materials design. Unfortunately, there is no
general tool for reliably predicting crystal structures of
new alloys. Total energy ab initio approaches can be used to
accurately compare energies of different candidate
structures, but developing a manageable list of candidate
structures for comparison is still very challenging. A
powerful new tool to tackle this problem is
"high-throughput" ab initio computation, which makes use of
robust automated techniques to perform many thousands of
calculations. High-throughput ab initio can be enhanced with
data mining techniques,which can be used to accelerate
structure prediction in new alloys. We have used
high-throughput methods to calculate over 14,000 full ab
initio structural optimizations on 80 intermetallic binary
alloys, and implemented a novel data mining scheme that
shows potential to dramatically reduce the time necessary
for identify stable cry structures in new
alloys.},
Key = {05179063153}
}
@booklet{Bolton09,
Author = {Bolton, K and Ding, F and Börjesson, A and Zhu, W and Duan, H and Rosén,
A and Harutyunyan, AR and Curtarolo, S},
Title = {Computational studies of catalytic particles for carbon
nanotube growth},
Journal = {Journal of Computational and Theoretical
Nanoscience},
Volume = {6},
Number = {1},
Pages = {1-15},
Publisher = {American Scientific Publishers},
Year = {2009},
Month = {January},
ISSN = {1546-1955},
url = {http://dx.doi.org/10.1166/jctn.2009.1001},
Abstract = {We review our computational studies of the melting
temperatures and mechanisms of iron and iron-carbide
clusters. Both isolated and supported clusters have been
considered, and substrates with different shapes or pores
have been simulated. It has been seen, for example, that the
surface curvature-or local surface curvature-of the particle
plays a dominant role in the melting mecha- nism and
temperature. It has also been observed that the melting
mechanism for small clusters is different to that of larger
clusters. Copyright © 2009 American Scientific Publishers
doi:10.1166/jctn.2009. 1001.},
Doi = {10.1166/jctn.2009.1001},
Key = {Bolton09}
}
@booklet{Duan08,
Author = {H. M. Duan and A. Rosen and A. Harutyunyan and S. Curtarolo and K. Bolton},
Title = {Computational Studies of Small Carbon and Iron-Carbon
Systems Relevant to Carbon Nanotube Growth},
Journal = {Journal Of Nanoscience And Nanotechnology},
Volume = {8},
Number = {11},
Pages = {6170 -- 6177},
Year = {2008},
Month = {November},
ISSN = {1533-4880},
Abstract = {Density functional theory (DFT) calculations show that
dimers and longer carbon strings are more stable than
individual atoms on Fe(111) surfaces. It is therefore
necessary to consider the formation of these species on the
metal surfaces and their effect on the mechanism of
single-walled nanotube (SWNT) growth. The good agreement
between the trends (energies and structures) obtained using
DFT and those based on the Brenner and AIREBO models
indicate that these analytic models provide adequate
descriptions of the supported carbon systems needed for
valid molecular dynamics simulations of SWNT growth. In
contrast, the AIREBO model provides a better description of
the relative energies for isolated carbon species, and this
model is preferred over the Brenner potential when
simulating SWNT growth in the absence of metal particles.
However, the PM3 semiempirical model appears to provide an
even better description for these systems and, given
sufficient computer resources, direct dynamics methods based
on this model may be preferred.},
Key = {Duan08}
}
@article{fds261091,
Author = {Duan, H and Rosén, A and Harutyunyan, A and Curtarolo, S and Bolton,
K},
Title = {Computational studies of small carbon and iron-carbon
systems relevant to carbon nanotube growth.},
Journal = {Journal of nanoscience and nanotechnology},
Volume = {8},
Number = {11},
Pages = {6170-6177},
Year = {2008},
Month = {November},
ISSN = {1533-4880},
url = {http://www.ncbi.nlm.nih.gov/pubmed/19198360},
Abstract = {Density functional theory (DFT) calculations show that
dimers and longer carbon strings are more stable than
individual atoms on Fe(111) surfaces. It is therefore
necessary to consider the formation of these species on the
metal surfaces and their effect on the mechanism of
single-walled nanotube (SWNT) growth. The good agreement
between the trends (energies and structures) obtained using
DFT and those based on the Brenner and AIREBO models
indicate that these analytic models provide adequate
descriptions of the supported carbon systems needed for
valid molecular dynamics simulations of SWNT growth. In
contrast, the AIREBO model provides a better description of
the relative energies for isolated carbon species, and this
model is preferred over the Brenner potential when
simulating SWNT growth in the absence of metal particles.
However, the PM3 semiempirical model appears to provide an
even better description for these systems and, given
sufficient computer resources, direct dynamics methods based
on this model may be preferred.},
Doi = {10.1166/jnn.2008.sw12},
Key = {fds261091}
}
@booklet{Borjesson08,
Author = {Börjesson, A and Curtarolo, S and Harutyunyan, AR and Bolton,
K},
Title = {Computational study of the thermal behavior of iron clusters
on a porous substrate},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {77},
Number = {11},
Publisher = {American Physical Society (APS)},
Year = {2008},
Month = {March},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.77.115450},
Abstract = {The thermal behavior of iron nanoclusters on a porous
substrate has been studied using classical molecular
dynamics simulations. The substrate has been modeled with a
simple Morse potential and pores with different shapes have
been modeled in order to mimic the porous substrates used
for carbon nanotube growth. It has been confirmed that the
presence of the substrate increases the cluster melting
temperature compared to the free cluster. In addition, the
magnitude of this increase in melting point depends on the
existence, shape, and diameter of the pore. For example, the
increase in melting point is larger for clusters supported
on flat (nonporous) substrates than for clusters which
straddle pores with smaller diameters than the cluster
diameter. © 2008 The American Physical Society.},
Doi = {10.1103/PhysRevB.77.115450},
Key = {Borjesson08}
}
@article{fds304045,
Author = {CURTAROLO, S and BOJAN, MJ and STAN, G and COLE, MW and STEELE,
WA},
Title = {COMPUTER SIMULATION STUDIES OF WETTING ON HETEROGENEOUS
SURFACES},
Journal = {Adsorption Science and Technology},
Publisher = {WORLD SCIENTIFIC},
Year = {2000},
Month = {April},
url = {http://arxiv.org/abs/cond-mat/9911328v2},
Abstract = {The wetting of solid surfaces by fluids is a problem of
great practical importance that has been extensively studied
over the years. Most often, the experimental work has
involved measurements of the contact angle made by a liquid
on the solid surface of interest. Young's equation gives the
relation between the contact angle and the interfacial
tensions. An alternative to the contact angle computation is
the more generally applicable formulation of this problem
based on simulations (and measurements) of adsorption
isotherms for a fluid on a weakly interacting solid surface.
We present some GCMC computations for the case of
heterogeneous surfaces.},
Doi = {10.1142/9789812793331_0003},
Key = {fds304045}
}
@article{99104835722,
Author = {Curtarolo, S and Stan, G and Cole, MW and Bojan, MJ and Steele,
WA},
Title = {Computer simulations of the wetting properties of neon on
heterogeneous surfaces},
Journal = {Physical Review E - Statistical Physics, Plasmas, Fluids,
and Related Interdisciplinary Topics},
Volume = {59},
Number = {4},
Pages = {4402-4407},
Publisher = {American Physical Society (APS)},
Year = {1999},
Month = {January},
url = {http://dx.doi.org/10.1103/PhysRevE.59.4402},
Abstract = {We use the grand canonical Monte Carlo method to study the
nature of wetting transitions on a variety of heterogeneous
surfaces. The model system we explore, Ne adsorption on Mg,
is one for which a prewetting transition was found in our
previous simulations. We find that the first order
transition present on the flat surface is absent from the
rough surface. Nevertheless, the resulting isotherms are, in
some cases, so close to being discontinuous that the
distinction would be difficult to discern in most
experiments. © 1999 The American Physical
Society.},
Doi = {10.1103/PhysRevE.59.4402},
Key = {99104835722}
}
@article{6227147,
Author = {Curtarolo, S. and Stan, G. and Cole, M.W. and Bojan, M.J. and Steele, W.A.},
Title = {Computer simulations of the wetting properties of neon on
heterogeneous surfaces},
Journal = {Phys. Rev. E, Stat. Phys. Plasmas Fluids Relat. Interdiscip.
Top. (USA)},
Volume = {59},
Number = {4},
Pages = {4402 - 7},
Year = {1999},
url = {http://dx.doi.org/10.1103/PhysRevE.59.4402},
Keywords = {adsorbed layers;digital simulation;magnesium;Monte Carlo
methods;neon;surface topography;wetting;},
Abstract = {We use the grand canonical Monte Carlo method to study the
nature of wetting transitions on a variety of heterogeneous
surfaces. The model system we explore, Ne adsorption on Mg,
is one for which a prewetting transition was found in our
previous simulations. We find that the first order
transition present on the flat surface is absent from the
rough surface. Nevertheless, the resulting isotherms are, in
some cases, so close to being discontinuous that the
distinction would be difficult to discern in most
experiments},
Key = {6227147}
}
@article{fds299447,
Author = {Tang, Y and Gibbs, ZM and Agapito, LA and Li, G and Kim, H-S and Nardelli,
MB and Curtarolo, S and Snyder, GJ},
Title = {Convergence of multi-valley bands as the electronic origin
of high thermoelectric performance in CoSb3
skutterudites.},
Journal = {Nature materials},
Volume = {14},
Number = {12},
Pages = {1223-1228},
Year = {2015},
Month = {December},
ISSN = {1476-1122},
url = {http://dx.doi.org/10.1038/nmat4430},
Abstract = {Filled skutterudites R(x)Co4Sb12 are excellent n-type
thermoelectric materials owing to their high electronic
mobility and high effective mass, combined with low thermal
conductivity associated with the addition of filler atoms
into the void site. The favourable electronic band structure
in n-type CoSb3 is typically attributed to threefold
degeneracy at the conduction band minimum accompanied by
linear band behaviour at higher carrier concentrations,
which is thought to be related to the increase in effective
mass as the doping level increases. Using combined
experimental and computational studies, we show instead that
a secondary conduction band with 12 conducting carrier
pockets (which converges with the primary band at high
temperatures) is responsible for the extraordinary
thermoelectric performance of n-type CoSb3 skutterudites. A
theoretical explanation is also provided as to why the
linear (or Kane-type) band feature is not beneficial for
thermoelectrics.},
Doi = {10.1038/nmat4430},
Key = {fds299447}
}
@article{fds343400,
Author = {Friedrich, R and Usanmaz, D and Oses, C and Supka, A and Fornari, M and Buongiorno Nardelli and M and Toher, C and Curtarolo,
S},
Title = {Coordination corrected ab initio formation
enthalpies},
Journal = {npj Computational Materials},
Volume = {5},
Number = {1},
Year = {2019},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-019-0192-1},
Abstract = {The correct calculation of formation enthalpy is one of the
enablers of ab-initio computational materials design. For
several classes of systems (e.g. oxides) standard density
functional theory produces incorrect values. Here we propose
the “coordination corrected enthalpies” method (CCE),
based on the number of nearest neighbor cation–anion
bonds, and also capable of correcting relative stability of
polymorphs. CCE uses calculations employing the Perdew,
Burke and Ernzerhof (PBE), local density approximation (LDA)
and strongly constrained and appropriately normed (SCAN)
exchange correlation functionals, in conjunction with a
quasiharmonic Debye model to treat zero-point vibrational
and thermal effects. The benchmark, performed on binary and
ternary oxides (halides), shows very accurate room
temperature results for all functionals, with the smallest
mean absolute error of 27(24) meV/atom obtained with SCAN.
The zero-point vibrational and thermal contributions to the
formation enthalpies are small and with different
signs—largely canceling each other.},
Doi = {10.1038/s41524-019-0192-1},
Key = {fds343400}
}
@article{fds350135,
Author = {Muratov, EN and Bajorath, J and Sheridan, RP and Tetko, IV and Filimonov, D and Poroikov, V and Oprea, TI and Baskin, II and Varnek, A and Roitberg, A and Isayev, O and Curtarolo, S and Fourches, D and Cohen, Y and Aspuru-Guzik, A and Winkler, DA and Agrafiotis, D and Cherkasov, A and Tropsha, A},
Title = {Correction: QSAR without borders.},
Journal = {Chemical Society reviews},
Volume = {49},
Number = {11},
Pages = {3716},
Year = {2020},
Month = {June},
url = {http://dx.doi.org/10.1039/d0cs90041a},
Abstract = {Correction for 'QSAR without borders' by Eugene N. Muratov
et al., Chem. Soc. Rev., 2020, DOI: 10.1039/d0cs00098a.},
Doi = {10.1039/d0cs90041a},
Key = {fds350135}
}
@article{fds321843,
Author = {Lee, D and Zhao, B and Perim, E and Zhang, H and Gong, P and Gao, Y and Liu,
Y and Toher, C and Curtarolo, S and Schroers, J and Vlassak,
JJ},
Title = {Crystallization behavior upon heating and cooling in
Cu50Zr50 metallic glass thin
films},
Journal = {Acta Materialia},
Volume = {121},
Pages = {68-77},
Publisher = {Elsevier BV},
Year = {2016},
Month = {December},
url = {http://dx.doi.org/10.1016/j.actamat.2016.08.076},
Abstract = {We have investigated the crystallization kinetics of
Cu50Zr50 metallic glass thin films using nanocalorimetry.
The crystallization process is growth-controlled during
heating and nucleation-controlled during cooling, resulting
in different critical heating and cooling rates to suppress
crystallization. Measurements over a wide range of scanning
rates (13 K/s to 21,000 K/s) reveal that crystallization
does not follow Arrhenius kinetics upon heating. Instead,
the behavior on heating is well described by a
fragility-based model of growth-controlled kinetics that
takes into account breakdown of the Stokes-Einstein
relationship. Upon cooling, the quench rate required to
suppress crystallization of the melt is much higher than for
bulk samples. This reduced asymmetry in critical heating and
cooling rates compared to bulk materials suggests that
crystallization of the thin-film metallic glass is
controlled by heterogeneous nucleation.},
Doi = {10.1016/j.actamat.2016.08.076},
Key = {fds321843}
}
@article{8302333,
Author = {Morgan, D and Ceder, G and Curtarolo, S},
Title = {Data mining approach to ab-initio prediction of crystal
structure},
Journal = {Materials Research Society Symposium - Proceedings},
Volume = {804},
Pages = {343-348},
Address = {Boston, MA, USA},
Year = {2003},
Month = {January},
ISSN = {0272-9172},
url = {http://dx.doi.org/10.1557/proc-804-jj9.25},
Keywords = {ab initio calculations;alloys;crystal structure;data
mining;},
Abstract = {Predicting crystal structure is one of the most fundamental
problems in materials science and a key early step in
computational materials design. Ab initio simulation methods
are a powerful tool for predicting crystal structure, but
are too slow to explore the extremely large space of
possible structures for new alloys. Here we describe ongoing
work on a novel method (Data Mining of Quantum Calculations,
or DMQC) that applies data mining techniques to existing ab
initio data in order to increase the efficiency of crystal
structure prediction for new alloys. We find about a factor
of three speedup in ab intio prediction of crystal
structures using DMQC as compared to naïve random guessing.
This study represents an extension of work done by
Curtarolo, et al. [1] to a larger library of
data.},
Doi = {10.1557/proc-804-jj9.25},
Key = {8302333}
}
@article{fds338063,
Author = {Oses, C and Toher, C and Curtarolo, S},
Title = {Data-driven design of inorganic materials with the Automatic
Flow Framework for Materials Discovery},
Journal = {MRS Bulletin},
Volume = {43},
Number = {9},
Pages = {670-675},
Publisher = {Cambridge University Press (CUP)},
Year = {2018},
Month = {September},
url = {http://dx.doi.org/10.1557/mrs.2018.207},
Abstract = {The expansion of programmatically accessible materials data
has cultivated opportunities for data-driven approaches.
Workflows such as the Automatic Flow Framework for Materials
Discovery not only manage the generation, storage, and
dissemination of materials data, but also leverage the
information for thermodynamic formability modeling, such as
the prediction of phase diagrams and properties of
disordered materials. In combination with standardized
parameter sets, the wealth of data is ideal for training
machine-learning algorithms, which have already been
employed for property prediction, descriptor development,
design rule discovery, and the identification of candidate
functional materials. These methods promise to revolutionize
the path to synthesis, and ultimately transform the practice
of traditional materials discovery to one of rational and
autonomous materials design.},
Doi = {10.1557/mrs.2018.207},
Key = {fds338063}
}
@article{fds362052,
Author = {Friedrich, R and Ghorbani-Asl, M and Curtarolo, S and Krasheninnikov,
AV},
Title = {Data-Driven Quest for Two-Dimensional Non-van der Waals
Materials.},
Journal = {Nano letters},
Volume = {22},
Number = {3},
Pages = {989-997},
Year = {2022},
Month = {February},
url = {http://dx.doi.org/10.1021/acs.nanolett.1c03841},
Abstract = {Two-dimensional (2D) materials are frequently associated
with the sheets forming bulk layered compounds bonded by van
der Waals (vdW) forces. The anisotropy and weak interaction
between the sheets have also been the main criteria in the
computational search for new 2D systems, predicting ∼2000
exfoliable compounds. However, some representatives of a new
type of non-vdW 2D systems, without layered 3D analogues,
were recently manufactured. For this novel materials class,
data-driven design principles are still missing. Here, we
outline a set of 8 binary and 20 ternary candidates by
filtering the AFLOW-ICSD database according to structural
prototypes. The oxidation state of the surface cations
regulates the exfoliation energy with low oxidation numbers
leading to weak bonding─a useful descriptor to obtain
novel 2D materials also providing clear guidelines for
experiments. A vast range of appealing electronic, optical,
and magnetic properties make the candidates attractive for
various applications and particularly spintronics.},
Doi = {10.1021/acs.nanolett.1c03841},
Key = {fds362052}
}
@article{070410380598,
Author = {Ceder, G and Morgan, D and Fischer, C and Tibbetts, K and Curtarolo,
S},
Title = {Data-mining-driven quantum mechanics for the prediction of
structure},
Journal = {MRS Bulletin},
Volume = {31},
Number = {12},
Pages = {981-985},
Publisher = {Cambridge University Press (CUP)},
Year = {2006},
Month = {January},
ISSN = {0883-7694},
url = {http://dx.doi.org/10.1557/mrs2006.224},
Keywords = {Computer simulation;Crystal structure;Data mining;Knowledge
acquisition;Materials science;Problem solving;},
Abstract = {The prediction of crystal structure is a key outstanding
problem in materials science and one that is fundamental to
computational materials design. We argue that by combining
the predictive accuracy of quantum mechanics with data
mining tools to extract knowledge from a large body of
historical experimental or computational results, this
problem can be successfully addressed.},
Doi = {10.1557/mrs2006.224},
Key = {070410380598}
}
@article{fds261058,
Author = {Poduska, KM and Regev, L and Boaretto, E and Addadi, L and Weiner, S and Kronik, L and Curtarolo, S},
Title = {Decoupling local disorder and optical effects in infrared
spectra: differentiating between calcites with different
origins.},
Journal = {Advanced materials (Deerfield Beach, Fla.)},
Volume = {23},
Number = {4},
Pages = {550-554},
Year = {2011},
Month = {January},
url = {http://www.ncbi.nlm.nih.gov/pubmed/21254262},
Doi = {10.1002/adma.201003890},
Key = {fds261058}
}
@article{fds261059,
Author = {Mehl, MJ and Hart, GLW and Curtarolo, S},
Title = {Density functional study of the L10-αIrV
transition in IrV and RhV},
Journal = {Journal of Alloys and Compounds},
Volume = {509},
Number = {3},
Pages = {560-567},
Publisher = {Elsevier BV},
Year = {2011},
Month = {January},
ISSN = {0925-8388},
url = {http://dx.doi.org/10.1016/j.jallcom.2010.08.102},
Abstract = {Both IrV and RhV crystallize in the αIrV structure, with a
transition to the higher symmetry L10 structure at high
temperature, or with the addition of excess Ir or Rh. Here
we present evidence that this transition is driven by the
lowering of the electronic density of states at the Fermi
level of the αIrV structure. The transition has long been
thought to be second order, with a simple doubling of the
L10 unit cell due to an unstable phonon at the R point (0
1/2 1/2). We use first-principles calculations to show that
all phonons at the R point are, in fact, stable, but do find
a region of reciprocal space where the L10 structure has
unstable (imaginary frequency) phonons. We use the frozen
phonon method to examine two of these modes, relaxing the
structures associated with the unstable phonon modes to
obtain new structures which are lower in energy than L10 but
still above αIrV. We examine the phonon spectra of these
structures as well, looking for instabilities, and find
further instabilities, and more relaxed structures, all of
which have energies above the αIrV phase. In addition, we
find that all of the relaxed structures, stable and
unstable, have a density comparable to the L10 phase (and
less than the αIrV phase), so that any transition from one
of these structures to the ground state will have a volume
change as well as an energy discontinuity. We conclude that
the transition from L10 to αIrV is probably weakly first
order. We also examine the behavior of similar compounds,
and show that the αIrV structures of both IrTi and RhTi are
lower in energy than the experimentally observed
high-temperature L10 structure.},
Doi = {10.1016/j.jallcom.2010.08.102},
Key = {fds261059}
}
@article{fds370154,
Author = {Toher, C and Ridley, MJ and Tomko, KQ and Olson, DH and Curtarolo, S and Hopkins, PE and Opila, EJ},
Title = {Design rules for the thermal and elastic properties of
rare-earth disilicates},
Journal = {Materialia},
Volume = {28},
Year = {2023},
Month = {May},
url = {http://dx.doi.org/10.1016/j.mtla.2023.101729},
Abstract = {Rare-earth silicates are the current standard material for
use as environmental barrier coatings for SiC-based ceramic
matrix composites as hot-section components in gas-turbine
engines. Expanding the design space to all available
rare-earth elements to facilitate optimizing functionality
requires an understanding of systematic trends in RE2Si2O7
properties. In this work, we combine first-principles
calculations with experimental measurements of Young's
modulus, coefficient of thermal expansion, and thermal
conductivity for a range of different RE2Si2O7 compositions
and phases. Clear trends are observed in these properties as
a function of the radius of the rare-earth cation. In the
case of Young's modulus and thermal expansion, these trends
also hold for multi-component systems; while the thermal
conductivity of multi-component systems is noticeably lower,
indicating the potential of such materials to also act as
thermal barriers. These results provide design rules for
developing new thermal and environmental barrier coatings
with stiffness and thermal expansion engineered to match
that of the substrate, while simultaneously having reduced
thermal conductivity.},
Doi = {10.1016/j.mtla.2023.101729},
Key = {fds370154}
}
@article{fds349470,
Author = {Kaufmann, K and Maryanovsky, D and Mellor, WM and Zhu, C and Rosengarten, AS and Harrington, TJ and Oses, C and Toher, C and Curtarolo, S and Vecchio, KS},
Title = {Discovery of high-entropy ceramics via machine
learning},
Journal = {npj Computational Materials},
Volume = {6},
Number = {1},
Year = {2020},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-020-0317-6},
Abstract = {Although high-entropy materials are attracting considerable
interest due to a combination of useful properties and
promising applications, predicting their formation remains a
hindrance for rational discovery of new systems.
Experimental approaches are based on physical intuition
and/or expensive trial and error strategies. Most
computational methods rely on the availability of sufficient
experimental data and computational power. Machine learning
(ML) applied to materials science can accelerate development
and reduce costs. In this study, we propose an ML method,
leveraging thermodynamic and compositional attributes of a
given material for predicting the synthesizability (i.e.,
entropy-forming ability) of disordered metal carbides. The
relative importance of the thermodynamic and compositional
features for the predictions are then explored. The
approach’s suitability is demonstrated by comparing values
calculated with density functional theory to ML predictions.
Finally, the model is employed to predict the
entropy-forming ability of 70 new compositions; several
predictions are validated by additional density functional
theory calculations and experimental synthesis,
corroborating the effectiveness in exploring vast
compositional spaces in a high-throughput manner.
Importantly, seven compositions are selected specifically,
because they contain all three of the Group VI elements (Cr,
Mo, and W), which do not form room temperature-stable
rock-salt monocarbides. Incorporating the Group VI elements
into the rock-salt structure provides further opportunity
for tuning the electronic structure and potentially material
performance.},
Doi = {10.1038/s41524-020-0317-6},
Key = {fds349470}
}
@article{fds375245,
Author = {Divilov, S and Eckert, H and Hicks, D and Oses, C and Toher, C and Friedrich, R and Esters, M and Mehl, MJ and Zettel, AC and Lederer, Y and Zurek, E and Maria, J-P and Brenner, DW and Campilongo, X and Filipović, S and Fahrenholtz, WG and Ryan, CJ and DeSalle, CM and Crealese, RJ and Wolfe, DE and Calzolari, A and Curtarolo,
S},
Title = {Disordered enthalpy-entropy descriptor for high-entropy
ceramics discovery.},
Journal = {Nature},
Volume = {625},
Number = {7993},
Pages = {66-73},
Year = {2024},
Month = {January},
url = {http://dx.doi.org/10.1038/s41586-023-06786-y},
Abstract = {The need for improved functionalities in extreme
environments is fuelling interest in high-entropy
ceramics<sup>1-3</sup>. Except for the computational
discovery of high-entropy carbides, performed with the
entropy-forming-ability descriptor<sup>4</sup>, most
innovation has been slowly driven by experimental
means<sup>1-3</sup>. Hence, advancement in the field needs
more theoretical contributions. Here we introduce disordered
enthalpy-entropy descriptor (DEED), a descriptor that
captures the balance between entropy gains and enthalpy
costs, allowing the correct classification of functional
synthesizability of multicomponent ceramics, regardless of
chemistry and structure. To make our calculations possible,
we have developed a convolutional algorithm that drastically
reduces computational resources. Moreover, DEED guides the
experimental discovery of new single-phase high-entropy
carbonitrides and borides. This work, integrated into the
AFLOW computational ecosystem, provides an array of
potential new candidates, ripe for experimental
discoveries.},
Doi = {10.1038/s41586-023-06786-y},
Key = {fds375245}
}
@article{7636487,
Author = {Curtarolo, S and Ceder, G},
Title = {Dynamics and thermodynamics of a system with multiple length
scales},
Journal = {Materials Research Society Symposium - Proceedings},
Volume = {731},
Pages = {9-14},
Address = {San Francisco, CA, USA},
Year = {2002},
Month = {January},
url = {http://dx.doi.org/10.1557/proc-731-w4.4},
Keywords = {elasticity;group theory;heat transfer;molecular dynamics
method;stress-strain relations;thermal conductivity;thermal
expansion;},
Abstract = {Descriptions, in which matter can be coarse grained to
arbitrary levels, are necessary to study materials phenomena
simultaneously at various length scales. Attempts to do this
in the static regime have already been developed. In this
work, we present an approach that leads to dynamics for such
coarse-grained models. Renormalization group theory is used
to create new local potentials between nodes. Assuming that
these potentials give an averaged description of node
dynamics, we calculate thermal, mechanical and transport
properties. If this method can be sufficiently generalized
it may form the basis of a Molecular Dynamics method with
time and spatial coarse-graining.},
Doi = {10.1557/proc-731-w4.4},
Key = {7636487}
}
@article{02307028116,
Author = {Curtarolo, S and Ceder, G},
Title = {Dynamics of an inhomogeneously coarse grained multiscale
system.},
Journal = {Physical review letters},
Volume = {88},
Number = {25 Pt 1},
Pages = {255504},
Year = {2002},
Month = {June},
ISSN = {0031-9007},
url = {http://www.ncbi.nlm.nih.gov/pubmed/12097096},
Keywords = {Grain size and shape;Nanostructured materials;Thermal
conductivity;Electron energy levels;Grain
boundaries;Continuum mechanics;Degrees of freedom
(mechanics);Elastic moduli;Monte Carlo methods;Computer
simulation;},
Abstract = {To study material phenomena simultaneously at various length
scales, descriptions in which matter can be coarse grained
to arbitrary levels are necessary. Attempts to do this in
the static regime (i.e., zero temperature) have already been
developed. We present an approach that leads to a dynamics
for such coarse grained models. This allows us to obtain
temperature-dependent and transport properties.
Renormalization group theory is used to create new local
potential models between nodes, within the approximation of
local thermodynamical equilibrium. Assuming that these
potentials give an average description of node dynamics, we
calculate thermal and mechanical properties. If this method
can be sufficiently generalized it may form the basis of a
multiscale molecular dynamics method with time and spatial
coarse graining.},
Doi = {10.1103/physrevlett.88.255504},
Key = {02307028116}
}
@article{fds261018,
Author = {Sachet, E and Shelton, CT and Harris, JS and Gaddy, BE and Irving, DL and Curtarolo, S and Donovan, BF and Hopkins, PE and Sharma, PA and Sharma,
AL and Ihlefeld, J and Franzen, S and Maria, J-P},
Title = {Dysprosium-doped cadmium oxide as a gateway material for
mid-infrared plasmonics.},
Journal = {Nature materials},
Volume = {14},
Number = {4},
Pages = {414-420},
Year = {2015},
Month = {April},
ISSN = {1476-1122},
url = {http://dx.doi.org/10.1038/nmat4203},
Abstract = {The interest in plasmonic technologies surrounds many
emergent optoelectronic applications, such as plasmon
lasers, transistors, sensors and information storage.
Although plasmonic materials for ultraviolet-visible and
near-infrared wavelengths have been found, the mid-infrared
range remains a challenge to address: few known systems can
achieve subwavelength optical confinement with low loss in
this range. With a combination of experiments and ab initio
modelling, here we demonstrate an extreme peak of electron
mobility in Dy-doped CdO that is achieved through accurate
'defect equilibrium engineering'. In so doing, we create a
tunable plasmon host that satisfies the criteria for
mid-infrared spectrum plasmonics, and overcomes the losses
seen in conventional plasmonic materials. In particular,
extrinsic doping pins the CdO Fermi level above the
conduction band minimum and it increases the formation
energy of native oxygen vacancies, thus reducing their
populations by several orders of magnitude. The
substitutional lattice strain induced by Dy doping is
sufficiently small, allowing mobility values around 500
cm(2) V(-1) s(-1) for carrier densities above 10(20) cm(-3).
Our work shows that CdO:Dy is a model system for intrinsic
and extrinsic manipulation of defects affecting electrical,
optical and thermal properties, that oxide conductors are
ideal candidates for plasmonic devices and that the defect
engineering approach for property optimization is generally
applicable to other conducting metal oxides.},
Doi = {10.1038/nmat4203},
Key = {fds261018}
}
@article{fds362488,
Author = {Mota, RMO and Lund, ET and Sohn, S and Browne, DJ and Hofmann, DC and Curtarolo, S and van de Walle, A and Schroers,
J},
Title = {Enhancing ductility in bulk metallic glasses by straining
during cooling},
Journal = {Communications Materials},
Volume = {2},
Number = {1},
Year = {2021},
Month = {December},
url = {http://dx.doi.org/10.1038/s43246-021-00127-0},
Abstract = {Most of the known bulk metallic glasses lack sufficient
ductility or toughness when fabricated under conditions
resulting in bulk glass formation. To address this major
shortcoming, processing techniques to improve ductility that
mechanically affect the glass have been developed, however
it remains unclear for which metallic glass formers they
work and by how much. Instead of manipulating the glass
state, we show here that an applied strain rate can excite
the liquid, and simultaneous cooling results in freezing of
the excited liquid into a glass with a higher fictive
temperature. Microscopically, straining causes the structure
to dilate, hence “pulls” the structure energetically up
the potential energy landscape. Upon further cooling, the
resulting excited liquid freezes into an excited glass that
exhibits enhanced ductility. We use Zr44Ti11Cu10Ni10Be25 as
an example alloy to pull bulk metallic glasses through this
excited liquid cooling method, which can lead to tripling of
the bending ductility.},
Doi = {10.1038/s43246-021-00127-0},
Key = {fds362488}
}
@article{fds359051,
Author = {Hossain, MD and Borman, T and Oses, C and Esters, M and Toher, C and Feng,
L and Kumar, A and Fahrenholtz, WG and Curtarolo, S and Brenner, D and LeBeau, JM and Maria, J-P},
Title = {Entropy Landscaping of High-Entropy Carbides.},
Journal = {Advanced materials (Deerfield Beach, Fla.)},
Volume = {33},
Number = {42},
Pages = {e2102904},
Year = {2021},
Month = {October},
url = {http://dx.doi.org/10.1002/adma.202102904},
Abstract = {The entropy landscape of high-entropy carbides can be used
to understand and predict their structure, properties, and
stability. Using first principles calculations, the
individual and temperature-dependent contributions of
vibrational, electronic, and configurational entropies are
analyzed, and compare them qualitatively to the enthalpies
of mixing. As an experimental complement, high-entropy
carbide thin films are synthesized with high power impulse
magnetron sputtering to assess structure and properties. All
compositions can be stabilized in the single-phase state
despite finite positive, and in some cases substantial,
enthalpies of mixing. Density functional theory calculations
reveal that configurational entropy dominates the free
energy landscape and compensates for the enthalpic penalty,
whereas the vibrational and electronic entropies offer
negligible contributions. The calculations predict that in
many compositions, the single-phase state becomes stable at
extremely high temperatures (>3000 K). Consequently, rapid
quenching rates are needed to preserve solubility at room
temperature and facilitate physical characterization.
Physical vapor deposition provides this experimental
validation opportunity. The computation/experimental data
set generated in this work identifies "valence electron
concentration" as an effective descriptor to predict
structural and thermodynamic properties of multicomponent
carbides and educate new formulation selections.},
Doi = {10.1002/adma.202102904},
Key = {fds359051}
}
@article{fds261012,
Author = {Rost, CM and Sachet, E and Borman, T and Moballegh, A and Dickey, EC and Hou, D and Jones, JL and Curtarolo, S and Maria, J-P},
Title = {Entropy-stabilized oxides.},
Journal = {Nature communications},
Volume = {6},
Pages = {8485},
Year = {2015},
Month = {September},
url = {http://dx.doi.org/10.1038/ncomms9485},
Abstract = {Configurational disorder can be compositionally engineered
into mixed oxide by populating a single sublattice with many
distinct cations. The formulations promote novel and
entropy-stabilized forms of crystalline matter where metal
cations are incorporated in new ways. Here, through rigorous
experiments, a simple thermodynamic model, and a
five-component oxide formulation, we demonstrate beyond
reasonable doubt that entropy predominates the thermodynamic
landscape, and drives a reversible solid-state
transformation between a multiphase and single-phase state.
In the latter, cation distributions are proven to be random
and homogeneous. The findings validate the hypothesis that
deliberate configurational disorder provides an orthogonal
strategy to imagine and discover new phases of crystalline
matter and untapped opportunities for property
engineering.},
Doi = {10.1038/ncomms9485},
Key = {fds261012}
}
@article{fds321844,
Author = {Barzilai, S and Toher, C and Curtarolo, S and Levy,
O},
Title = {Evaluation of the tantalum-titanium phase diagram from
ab-initio calculations},
Journal = {Acta Materialia},
Volume = {120},
Pages = {255-263},
Publisher = {Elsevier BV},
Year = {2016},
Month = {November},
url = {http://dx.doi.org/10.1016/j.actamat.2016.08.053},
Abstract = {The thermodynamic properties of the Ta-Ti binary system
below 900 °C are not well known. In particular, the
location and shape of the solvus between the phase
separation region at low temperatures and the solid solution
at high temperatures are not well defined. In this study, we
present a thermodynamic description for this system based on
ab-initio calculations. The formation enthalpies of bcc and
hcp solid solutions are estimated using the special
quasi-random structures methodology and their vibrational
free energy calculated by the quasi-harmonic Debye model.
The excess energies of the solid solutions are fitted to a
sub-subregular model and used to define the phase diagram of
the binary system. It is shown that the current empirical
assessment of the energies of the pure elements leads to a
phase diagram that strongly departs from the known
experimental features at low temperatures. An ab-initio
guided correction of these energies is necessary to obtain
correctly the low temperature phase separation and the high
temperature solid solution. The predicted solvus of the
phase diagram is qualitatively different from those
previously reported for the Ta-Ti system. It exhibits a
miscibility gap between two distinct bcc phases, similar to
those that exist in the closely related binary systems
Ta-Zr, Ta-Hf, Cr-Ti, Mo-Ti, V-Ti, and Ti-W.},
Doi = {10.1016/j.actamat.2016.08.053},
Key = {fds321844}
}
@article{01536790218,
Author = {Ancilotto, F and Curtarolo, S and Toigo, F and Cole,
MW},
Title = {Evidence concerning drying behavior of Ne near a Cs
surface.},
Journal = {Physical review letters},
Volume = {87},
Number = {20},
Pages = {206103},
Year = {2001},
Month = {November},
ISSN = {0031-9007},
url = {http://www.ncbi.nlm.nih.gov/pubmed/11690490},
Keywords = {Drying;Cesium;Probability density function;Monte Carlo
methods;Adsorption;Vapor pressure;Wetting;Mathematical
models;},
Abstract = {Using density functional and Monte Carlo methods, we have
studied the properties of Ne adsorbed on a Cs surface,
focusing on the region at and near saturated vapor pressure
(SVP). In the case of Ne/Rb, the experimental data of Hess,
Sabatini, and Chan are consistent with the calculations
based on an ab initio fluid-substrate potential, while in
the Ne/Cs case there is indication that the potential is
approximately 9% too deep. In that case, the calculations
yield partial drying behavior consistent with the
experimental finding of depressed fluid density near the
surface, above SVP. However, we find no evidence of a drying
transition, a result consistent with the mean-field
calculation of Ebner and Saam.},
Doi = {10.1103/physrevlett.87.206103},
Key = {01536790218}
}
@article{05449451134,
Author = {Curtarolo, S and Setyawan, W and Ferralis, N and Diehl, RD and Cole,
MW},
Title = {Evolution of topological order in Xe films on a quasicrystal
surface.},
Journal = {Physical review letters},
Volume = {95},
Number = {13},
Pages = {136104},
Year = {2005},
Month = {September},
ISSN = {0031-9007},
url = {http://www.ncbi.nlm.nih.gov/pubmed/16197154},
Keywords = {Xenon;Quasicrystals;Surface phenomena;Computer
simulation;Adsorption isotherms;Low energy electron
diffraction;Epitaxial growth;},
Abstract = {We report results of the first computer simulation studies
of a physically adsorbed gas on a quasicrystalline surface
Xe on decagonal Al-Ni-Co. The grand canonical Monte Carlo
method is employed, using a semiempirical gas-surface
interaction, based on conventional combining rules, and the
usual Lennard-Jones Xe-Xe interaction. The resulting
adsorption isotherms and calculated structures are
consistent with the results of LEED experimental data. The
evolution of the bulk film begins in the second layer, while
the low coverage behavior is epitaxial. This transition from
epitaxial fivefold to bulklike sixfold ordering is
temperature dependent, occurring earlier (at lower coverage)
for the higher temperatures.},
Doi = {10.1103/physrevlett.95.136104},
Key = {05449451134}
}
@article{fds261015,
Author = {Mehl, MJ and Finkenstadt, D and Dane, C and Hart, GLW and Curtarolo,
S},
Title = {Finding the stable structures of N1-xWx with an ab initio
high-throughput approach},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {91},
Number = {18},
Publisher = {American Physical Society (APS)},
Year = {2015},
Month = {May},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.91.184110},
Abstract = {Using density functional theory calculations, many
researchers have predicted that various tungsten nitride
compounds N1-xWx (x<12) will be "ultraincompressible" or
"superhard," i.e., as hard as or harder than diamond.
Necessary conditions for such compounds are that they have
large bulk and shear moduli, greater than approximately 200
GPa, and are elastically and vibrationally stable. Compounds
with such desirable properties also must be energetically
stable against decomposition into other compounds. This test
for stability can only be found after the determination of
the convex hull for N1-xWx, which connects the lowest
enthalpy structures as a function of composition.
Unfortunately, the experimental phase diagram of the N-W
structure is uncertain, as it is difficult to break the N2
bond to form compounds with tungsten. Experiment also
indicates that there are a large number of partially filled
sites in most N-W structures. This introduces computational
difficulties since we cannot easily model randomly placed
vacancies. In addition, van der Waals forces play a
significant role in determining the structure of solid N2
and the nitrogen-rich compounds. This makes it difficult to
determine the relative energies of these compounds, as there
is no universally accepted density functional incorporating
van der Waals interactions. The exact shape and even
composition of the convex hull is dependent upon the choice
of density functional, even if we only chose between the
local density approximation and a generalized gradient
functional. Despite these difficulties, computations can
determine much about the ground-state form of the convex
hull. Here, we use high-throughput calculations to map out
the hull and other low-energy structures for the N-W system.
The lowest-energy structures all have vacancies, on the
tungsten sites in hexagonal-based compounds, and on both the
nitrogen and tungsten sites in cubic compounds. We find that
most of the N-W structures proposed in the literature, both
theoretical and experimental, are above the convex hull, in
some cases by over 0.2 eV/atom. One of the ground-state
phases, N-W in the NbO structure, has relatively large bulk
(>300 GPa) and (>200 GPa) shear moduli, and so is a
candidate superhard material. This will require further
investigation.},
Doi = {10.1103/PhysRevB.91.184110},
Key = {fds261015}
}
@article{fds352355,
Author = {Eidelstein, E and Barzilai, S and Curtarolo, S and Levy,
O},
Title = {First Principles Investigation of Cold Curves of
Metals},
Journal = {Israel Journal of Chemistry},
Volume = {60},
Number = {8-9},
Pages = {897-904},
Year = {2020},
Month = {August},
url = {http://dx.doi.org/10.1002/ijch.201900096},
Abstract = {The rapid development of better high pressure experimental
techniques combined with efficient and accurate density
functional calculations of the structural properties of
materials provide a new avenue to promote the study of
materials at high pressures, which is currently based mostly
on simple phenomenological modelling. The progress of
experimental results into higher-pressure regimes represents
a challenge to the phenomenological approaches, which can be
addressed by carefully considered ab initio calculations. We
present cold curves of several elements, calculated using
different approximations of DFT and compare them with
available experimental data. The comparison shows good
agreement both in simple single phase and complex
multi-phase cases. It suggests that DFT may be used to
extrapolate high pressure behaviour of materials beyond the
currently possible pressure range, with a robust estimate of
the accuracy of the extrapolation based on various DFT
implementations.},
Doi = {10.1002/ijch.201900096},
Key = {fds352355}
}
@article{fds261055,
Author = {Chepulskii, RV and Curtarolo, S},
Title = {First principles study of Ag, Au, and Cu surface segregation
in FePt-L 10},
Journal = {Applied Physics Letters},
Volume = {97},
Number = {22},
Pages = {221908-221908},
Publisher = {AIP Publishing},
Year = {2010},
Month = {November},
ISSN = {0003-6951},
url = {http://hdl.handle.net/10161/3320 Duke open
access},
Abstract = {Doping FePt nanoparticles could be a possible approach to
achieve high L 10 order and magnetic anisotropy. To address
stability, first-principles studies of surface segregation
of dilute Ag/Au/Cu solutes at and near the (001)/(100)/(111)
surfaces of FePt-L 10 are performed. It is found that a
strong surface segregation tendency at first outer layer is
present in all the cases. For Cu, segregation is less than
half of Ag and Au. Ag and Cu segregate to Fe sites at
surfaces and preferentially substitute for Fe in the bulk,
whereas Au substitutes for Fe at surfaces and for Fe and Pt
in the bulk. © 2010 American Institute of
Physics.},
Doi = {10.1063/1.3522652},
Key = {fds261055}
}
@article{fds322631,
Author = {Usanmaz, D and Nath, P and Plata, JJ and Hart, GLW and Takeuchi, I and Nardelli, MB and Fornari, M and Curtarolo, S},
Title = {First principles thermodynamical modeling of the binodal and
spinodal curves in lead chalcogenides.},
Journal = {Physical chemistry chemical physics : PCCP},
Volume = {18},
Number = {6},
Pages = {5005-5011},
Year = {2016},
Month = {February},
url = {http://dx.doi.org/10.1039/c5cp06891f},
Abstract = {High-throughput ab initio calculations, cluster expansion
techniques, and thermodynamic modeling have been
synergistically combined to characterize the binodal and the
spinodal decompositions features in the pseudo-binary lead
chalcogenides PbSe-PbTe, PbS-PbTe, and PbS-PbSe. While our
results agree with the available experimental data, our
consolute temperatures substantially improve with respect to
previous computational modeling. The computed phase diagrams
corroborate that in ad hoc synthesis conditions the
formation of nanostructure may occur justifying the low
thermal conductivities in these alloys. The presented
approach, making a rational use of online quantum
repositories, can be extended to study thermodynamical and
kinetic properties of materials of technological
interest.},
Doi = {10.1039/c5cp06891f},
Key = {fds322631}
}
@booklet{Chepulskii09,
Author = {Chepulskii, RV and Curtarolo, S},
Title = {First-principles solubilities of alkali and alkaline-earth
metals in Mg-B alloys},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {79},
Number = {13},
Publisher = {American Physical Society (APS)},
Year = {2009},
Month = {April},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.79.134203},
Abstract = {In this article, we present a comprehensive theoretical
study of solubilities of alkali (Li, Na, K, Rb, Cs) and
alkaline-earth (Be, Ca, Sr, Ba) metals in the boron-rich
Mg-B system. The study is based on first-principles
calculations of solutes formation energies in MgB2, MgB4,
MgB7 alloys and subsequent statistical-thermodynamical
evaluation of solubilities. The advantage of the approach
consists in considering all the known phase boundaries in
the ternary phase diagram. Substitutional Na, Ca, and Li
demonstrate the largest solubilities, and Na has the highest
(0.5%-1% in MgB7 at T=650-1000 K). All the considered
interstitials have negligible solubilities. The solubility
of Be in MgB7 cannot be determined because the corresponding
low-solubility formation energy is negative indicating the
existence of an unknown ternary ground state. We have
performed a high-throughput search of ground states in
binary Mg-B, Mg-A, and B-A systems, and we construct the
ternary phase diagrams of Mg-B-A alloys based on the stable
binary phases. Despite its high-temperature observations, we
find that Sr9 Mg38 is not a low-temperature equilibrium
structure. We also determine two possible ground states CaB4
and RbB4, not yet observed experimentally. © 2009 The
American Physical Society.},
Doi = {10.1103/PhysRevB.79.134203},
Key = {Chepulskii09}
}
@article{fds299457,
Author = {Harutyunyan, AR and Mora, E and Tokune, T and Bolton, K and Curtarolo,
S},
Title = {FUEL 175-Searching for the ideal catalyst features for the
growth of carbon single-walled nanotubes},
Journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL
SOCIETY},
Volume = {232},
Pages = {1 pages},
Publisher = {AMER CHEMICAL SOC},
Year = {2006},
Month = {September},
ISSN = {0065-7727},
url = {http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000207781605219&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=47d3190e77e5a3a53558812f597b0b92},
Key = {fds299457}
}
@article{fds299453,
Author = {Curtarolo, S},
Title = {Fuelling discovery by sharing.},
Journal = {Nature materials},
Volume = {12},
Number = {3},
Pages = {173},
Publisher = {Springer Science and Business Media LLC},
Year = {2013},
Month = {March},
ISSN = {1476-1122},
url = {http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000315707200001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=47d3190e77e5a3a53558812f597b0b92},
Doi = {10.1038/nmat3594},
Key = {fds299453}
}
@booklet{Diehl08,
Author = {Diehl, RD and Setyawan, W and Curtarolo, S},
Title = {Gas adsorption on quasicrystalline surfaces},
Journal = {Journal of Physics Condensed Matter},
Volume = {20},
Number = {31},
Pages = {314007-314007},
Publisher = {IOP Publishing},
Year = {2008},
Month = {August},
ISSN = {0953-8984},
url = {http://dx.doi.org/10.1088/0953-8984/20/31/314007},
Abstract = {The low-friction properties of quasicrystal surfaces suggest
their use as coatings on moving machine parts, including
those in internal combustion engines. In such applications,
additional lubricants are typically used. Since the
low-friction properties of quasicrystals are thought to
depend on their aperiodic structures, the interactions of
lubricants on quasicrystalline surfaces may have an impact
on their frictional properties. In this paper, we address
the fundamental issues that affect the growth and structural
properties of gases on a quasicrystal surface. Studies of
the adsorption and growth of rare gases on quasicrystal
surfaces are reviewed, and new results are presented for the
modeling and simulation of hydrocarbons on quasicrystal
surfaces. The calculated interaction parameters are
presented for methane adsorption on ten-fold Al-Ni-Co.
Methane is found to form aperiodically ordered structures,
consistent with the rules established earlier for rare gases
on Al-Ni-Co. © IOP Publishing Ltd.},
Doi = {10.1088/0953-8984/20/31/314007},
Key = {Diehl08}
}
@article{fds261064,
Author = {Curtarolo, S and Setyawan, W and Diehl, RD},
Title = {Gas-surface interactions on quasicrystals},
Journal = {Israel Journal of Chemistry},
Volume = {51},
Number = {11-12},
Pages = {1304-1313},
Publisher = {WILEY},
Year = {2011},
Month = {December},
ISSN = {0021-2148},
url = {http://dx.doi.org/10.1002/ijch.201100129},
Abstract = {To commemorate the awarding of the Nobel Prize for Chemistry
to Daniel Shechtman for his discovery of quasicrystals, this
paper reviews our recent studies of the interaction of rare
gases and hydrocarbon gases with the tenfold surface of
quasicrystalline decagonal Al-Co-Ni. © 2011 WILEY-VCH
Verlag GmbH & Co. KGaA, Weinheim.},
Doi = {10.1002/ijch.201100129},
Key = {fds261064}
}
@article{fds343402,
Author = {Sławińska, J and Cerasoli, FT and Wang, H and Postorino, S and Supka,
A and Curtarolo, S and Fornari, M and Buongiorno Nardelli,
M},
Title = {Giant spin Hall effect in two-dimensional
monochalcogenides},
Journal = {2D Materials},
Volume = {6},
Number = {2},
Year = {2019},
Month = {February},
url = {http://dx.doi.org/10.1088/2053-1583/ab0146},
Abstract = {One of the most exciting properties of two dimensional
materials is their sensitivity to external tuning of the
electronic properties, for example via electric field or
strain. Recently discovered analogues of phosphorene,
group-IV monochalcogenides (MX with M = Ge, Sn and X = S,
Se, Te), display several interesting phenomena intimately
related to the in-plane strain, such as giant
piezoelectricity and multiferroicity, which combine
ferroelastic and ferroelectric properties. Here, using
calculations from first principles, we reveal for the first
time giant intrinsic spin Hall conductivities (SHC) in these
materials. In particular, we show that the SHC resonances
can be easily tuned by combination of strain and doping and,
in some cases, strain can be used to induce semiconductor to
metal transition that makes a giant spin Hall effect
possible even in absence of doping. Our results indicate a
new route for the design of highly tunable spintronics
devices based on two-dimensional materials.},
Doi = {10.1088/2053-1583/ab0146},
Key = {fds343402}
}
@article{fds261063,
Author = {Taylor, RH and Curtarolo, S and Hart, GLW},
Title = {Guiding the experimental discovery of magnesium
alloys},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {84},
Number = {8},
Publisher = {American Physical Society (APS)},
Year = {2011},
Month = {August},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.84.084101},
Abstract = {Magnesium alloys are among the lightest structural materials
known and are of considerable technological interest. To
develop superior magnesium alloys, experimentalists must
have a thorough understanding of the concentration-
dependent precipitates that form in a given system, and
hence, the thermodynamic stability of crystal phases must be
determined. This information is often lacking but can be
supplied by first-principles methods. Within the
high-throughput framework, AFLOW, T=0 K ground-state
predictions are made by scanning a large set of known
candidate structures for thermodynamic (formation energy)
minima. The following 34 systems are investigated: AlMg,
AuMg, CaMg, CdMg, CuMg, FeMg, GeMg, HgMg, IrMg, KMg, LaMg,
MgMo, MgNa, MgNb, MgOs, MgPb, MgPd, MgPt, MgRb, MgRe, MgRh,
MgRu, MgSc, MgSi, MgSn, MgSr, MgTa, MgTc, MgTi, MgV, MgW,
MgY, MgZn, and MgZr (= systems in which the ab initio method
predicts that no compounds are stable). Avenues for further
investigation are clearly revealed by this work. These
include stable phases predicted in compound-forming systems
as well as phases predicted in systems reported to be
non-compound-forming. © 2011 American Physical
Society.},
Doi = {10.1103/PhysRevB.84.084101},
Key = {fds261063}
}
@article{fds261088,
Author = {Duan, H and Ding, F and Harutyunyan, A and Tokune, T and Curtarolo, S and Bolton, K},
Title = {H. Duan, F. Ding, A. Harutyunyan, T. Tokune, S. Curtarolo
and K. Bolton},
Journal = {European Journal of Physics D},
Year = {2007},
Key = {fds261088}
}
@article{fds261050,
Author = {Levy, O and Hart, GLW and Curtarolo, S},
Title = {Hafnium binary alloys from experiments and first
principles},
Journal = {Acta Materialia},
Volume = {58},
Number = {8},
Pages = {2887-2897},
Publisher = {Elsevier BV},
Year = {2010},
Month = {May},
ISSN = {1359-6454},
url = {http://dx.doi.org/10.1016/j.actamat.2010.01.017},
Abstract = {Despite the increasing importance of hafnium in numerous
technological applications, experimental and computational
data on its binary alloys is sparse. In particular, data is
scant on those binary systems believed to be
phase-separating. We performed a comprehensive study of
hafnium binary systems with alkali metals, alkaline earths,
transition metals and metals, using high-throughput
first-principles calculations. These computations predict
novel unsuspected compounds in six binary systems previously
believed to be phase-separating. They also predict a few
unreported compounds in additional systems and indicate that
some reported compounds may actually be unstable at low
temperatures. We report the results for the following
systems: AgHf, AlHf, AuHf, BaHf{black star}, BeHf, BiHf,
CaHf{black star}, CdHf, CoHf, CrHf, CuHf, FeHf, GaHf, HfHg,
HfIn, HfIr, HfK{black star}, HfLa{black star}, HfLi{black
star}, HfMg, HfMn, HfMo,HfNa{black star}, HfNb{black star},
HfNi, HfOs, HfPb, HfPd, HfPt, HfRe, HfRh, HfRu, HfSc, HfSn,
HfSr{black star}, HfTa{black star}, HfTc, HfTi, HfTl,
HfV{black star}, HfW, HfY{black star}, HfZn and HfZr ({black
star} = systems in which the ab initio method predicts that
no compounds are stable). © 2010 Acta Materialia
Inc.},
Doi = {10.1016/j.actamat.2010.01.017},
Key = {fds261050}
}
@article{fds261089,
Author = {Harutyunyan, AR and Mora, E and Tokune, T and Bolton, K and Rosén, A and Jiang, A and Awasthi, N and Curtarolo, S},
Title = {Hidden features of the catalyst nanoparticles favorable for
single-walled carbon nanotube growth},
Journal = {Applied Physics Letters},
Volume = {90},
Number = {16},
Pages = {163120-163120},
Publisher = {AIP Publishing},
Year = {2007},
Month = {April},
ISSN = {0003-6951},
url = {http://dx.doi.org/10.1063/1.2730730},
Abstract = {Combining in situ studies of the catalyst activity during
single-walled carbon nanotube (SWCNT) growth by mass
spectrometry with differential scanning calorimetry and
Raman spectroscopy results, the authors expose the favorable
features of small catalyst for SWCNT growth and their
relationship with synthesis parameters. The sequential
introduction of 12C and 13C labeled hydrocarbon reveals the
influence of catalyst composition on its lifetime and the
growth termination path. Ab initio and molecular dynamics
simulations corroborate "V"-shape liquidus line of
metal-carbon nanoparticle binary phase diagram, which
explains observed carbon-induced solid-liquid-solid phase
transitions during nanotube growth. © 2007 American
Institute of Physics.},
Doi = {10.1063/1.2730730},
Key = {fds261089}
}
@booklet{Harutyunyan07,
Author = {A. R. Harutyunyan and E. Mora and T. Tokune and K. Bolton and A. Rosen and A. Jiang and N. Awasthi and S.
Curtarolo},
Title = {Hidden features of the catalyst nanoparticles favorable for
single-walled carbon nanotube growth},
Journal = {Applied Physics Letters},
Volume = {90},
Number = {16},
Year = {2007},
Month = {April},
ISSN = {0003-6951},
Abstract = {Combining in situ studies of the catalyst activity during
single-walled carbon nanotube (SWCNT) growth by mass
spectrometry with differential scanning calorimetry and
Raman spectroscopy results, the authors expose the favorable
features of small catalyst for SWCNT growth and their
relationship with synthesis parameters. The sequential
introduction of C-12 and C-13 labeled hydrocarbon reveals
the influence of catalyst composition on its lifetime and
the growth termination path. Ab initio and molecular
dynamics simulations corroborate "V"-shape liquidus line of
metal-carbon nanoparticle binary phase diagram, which
explains observed carbon-induced solid-liquid-solid phase
transitions during nanotube growth. (c) 2007 American
Institute of Physics.},
Key = {Harutyunyan07}
}
@article{fds321841,
Author = {Nath, P and Plata, JJ and Usanmaz, D and Toher, C and Fornari, M and Buongiorno Nardelli and M and Curtarolo, S},
Title = {High throughput combinatorial method for fast and robust
prediction of lattice thermal conductivity},
Journal = {Scripta Materialia},
Volume = {129},
Pages = {88-93},
Publisher = {Elsevier BV},
Year = {2017},
Month = {March},
url = {http://dx.doi.org/10.1016/j.scriptamat.2016.09.034},
Abstract = {The lack of computationally inexpensive and accurate
ab-initio based methodologies to predict lattice thermal
conductivity, without computing the anharmonic force
constants or time-consuming ab-initio molecular dynamics, is
one of the obstacles preventing the accelerated discovery of
new high or low thermal conductivity materials. The Slack
equation is the best alternative to other more expensive
methodologies but is highly dependent on two variables: the
acoustic Debye temperature, θa, and the Grüneisen
parameter, γ. Furthermore, different definitions can be
used for these two quantities depending on the model or
approximation. In this article, we present a combinatorial
approach to elucidate which definitions of both variables
produce the best predictions of the lattice thermal
conductivity, κl. A set of 42 compounds was used to test
the accuracy and robustness of all possible combinations.
This approach is ideal for obtaining more accurate values
than fast screening models based on the Debye model, while
being significantly less expensive than methodologies that
solve the Boltzmann transport equation.},
Doi = {10.1016/j.scriptamat.2016.09.034},
Key = {fds321841}
}
@article{fds349873,
Author = {Oses, C and Toher, C and Curtarolo, S},
Title = {High-entropy ceramics},
Journal = {Nature Reviews Materials},
Volume = {5},
Number = {4},
Pages = {295-309},
Year = {2020},
Month = {April},
url = {http://dx.doi.org/10.1038/s41578-019-0170-8},
Abstract = {Disordered multicomponent systems, occupying the mostly
uncharted centres of phase diagrams, were proposed in 2004
as innovative materials with promising applications. The
idea was to maximize the configurational entropy to
stabilize (near) equimolar mixtures and achieve more robust
systems, which became known as high-entropy materials.
Initial research focused mainly on metal alloys and nitride
films. In 2015, entropy stabilization was demonstrated in a
mixture of oxides. Other high-entropy disordered ceramics
rapidly followed, stimulating the addition of more
components to obtain materials expressing a blend of
properties, often highly enhanced. The systems were soon
proven to be useful in wide-ranging technologies, including
thermal barrier coatings, thermoelectrics, catalysts,
batteries and wear-resistant and corrosion-resistant
coatings. In this Review, we discuss the current state of
the disordered ceramics field by examining the applications
and the high-entropy features fuelling them, covering both
theoretical predictions and experimental results. The
influence of entropy is unavoidable and can no longer be
ignored. In the space of ceramics, it leads to new materials
that, both as bulk and thin films, will play important roles
in technology in the decades to come.},
Doi = {10.1038/s41578-019-0170-8},
Key = {fds349873}
}
@article{fds363040,
Author = {Toher, C and Oses, C and Esters, M and Hicks, D and Kotsonis, GN and Rost,
CM and Brenner, DW and Maria, JP and Curtarolo, S},
Title = {High-entropy ceramics: Propelling applications through
disorder},
Journal = {MRS Bulletin},
Volume = {47},
Number = {2},
Pages = {194-202},
Year = {2022},
Month = {February},
url = {http://dx.doi.org/10.1557/s43577-022-00281-x},
Abstract = {Disorder enhances desired properties, as well as creating
new avenues for synthesizing materials. For instance,
hardness and yield stress are improved by solid-solution
strengthening, a result of distortions and atomic-size
mismatches. Thermochemical stability is increased by the
preference of chemically disordered mixtures for
high-symmetry superlattices. Vibrational thermal
conductivity is decreased by force-constant disorder without
sacrificing mechanical strength and stiffness. Thus,
high-entropy ceramics propel a wide range of applications:
from wear-resistant coatings and thermal and environmental
barriers to catalysts, batteries, thermoelectrics, and
nuclear energy management. Here, we discuss recent progress
of the field, with a particular emphasis on
disorder-enhanced properties and applications. Graphical
abstract: [Figure not available: see fulltext.]},
Doi = {10.1557/s43577-022-00281-x},
Key = {fds363040}
}
@article{fds340144,
Author = {Sarker, P and Harrington, T and Toher, C and Oses, C and Samiee, M and Maria, J-P and Brenner, DW and Vecchio, KS and Curtarolo,
S},
Title = {High-entropy high-hardness metal carbides discovered by
entropy descriptors.},
Journal = {Nature communications},
Volume = {9},
Number = {1},
Pages = {4980},
Year = {2018},
Month = {November},
url = {http://dx.doi.org/10.1038/s41467-018-07160-7},
Abstract = {High-entropy materials have attracted considerable interest
due to the combination of useful properties and promising
applications. Predicting their formation remains the major
hindrance to the discovery of new systems. Here we propose a
descriptor-entropy forming ability-for addressing
synthesizability from first principles. The formalism, based
on the energy distribution spectrum of randomized
calculations, captures the accessibility of equally-sampled
states near the ground state and quantifies configurational
disorder capable of stabilizing high-entropy homogeneous
phases. The methodology is applied to disordered refractory
5-metal carbides-promising candidates for high-hardness
applications. The descriptor correctly predicts the ease
with which compositions can be experimentally synthesized as
rock-salt high-entropy homogeneous phases, validating the
ansatz, and in some cases, going beyond intuition. Several
of these materials exhibit hardness up to 50% higher than
rule of mixtures estimations. The entropy descriptor method
has the potential to accelerate the search for high-entropy
systems by rationally combining first principles with
experimental synthesis and characterization.},
Doi = {10.1038/s41467-018-07160-7},
Key = {fds340144}
}
@article{05349307807,
Author = {Curtarolo, S and Kolmogorov, AN and Cocks, FH},
Title = {High-throughput ab initio analysis of the Bi-In, Bi-Mg,
Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems},
Journal = {Calphad: Computer Coupling of Phase Diagrams and
Thermochemistry},
Volume = {29},
Number = {2},
Pages = {155-161},
Publisher = {Elsevier BV},
Year = {2005},
Month = {June},
url = {http://dx.doi.org/10.1016/j.calphad.2005.04.003},
Keywords = {Crystal structure;Thermal effects;Phase diagrams;Intermetallics;Magnesium
printing plates;Indium;Bismuth;Antimony;Transition
metals;Annealing;Precipitation (chemical);Data
mining;Probability density function;},
Abstract = {Prediction and characterization of crystal structures of
alloys are a key problem in materials research. Using
high-throughput ab initio calculations we explore the
low-temperature phase diagrams for the following systems:
Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb. For the
experimentally observed phases in these systems we provide
information about their stability at low temperatures. ©
2005 Elsevier Ltd. All rights reserved.},
Doi = {10.1016/j.calphad.2005.04.003},
Key = {05349307807}
}
@article{05058816553,
Author = {Morgan, D and Ceder, G and Curtarolo, S},
Title = {High-throughput and data mining with ab initio
methods},
Journal = {Measurement Science and Technology},
Volume = {16},
Number = {1},
Pages = {296-301},
Publisher = {IOP Publishing},
Year = {2005},
ISSN = {0957-0233},
url = {http://dx.doi.org/10.1088/0957-0233/16/1/039},
Keywords = {Quantum theory;Crystal structure;Database systems;Binary
alloys;Optimization;Correlation methods;Algorithms;},
Abstract = {Accurate ab initio methods for performing quantum mechanical
calculations have been available for many years, but their
speed, complexity and instability have generally constrained
researchers to studying only a few systems at a time.
However, advances in computer speed and ab initio algorithms
have now created fast and robust codes, where large numbers
of calculations can be performed automatically, making it
possible to do high-throughput ab initio computation.
High-throughput computations can be used to efficiently
screen and optimize for desired properties in broad classes
of materials, as well as create large databases for data
mining applications that can guide both experiments and
further calculations. This paper discusses some of the
challenges associated with preparing, running, collecting
and assessing ab initio results in a high-throughput
framework. An example application is given in the area of
crystal structure prediction for binary alloys. The
high-throughput results are in good agreement with known
data, and suggest many possible new compounds not yet seen
experimentally. Data mining techniques are used to find
correlations among structural energies, and the correlations
are then used to accelerate identification of stable crystal
structures in new alloys. © 2005 IOP Publishing
Ltd.},
Doi = {10.1088/0957-0233/16/1/039},
Key = {05058816553}
}
@article{fds261060,
Author = {Setyawan, W and Gaume, RM and Lam, S and Feigelson, RS and Curtarolo,
S},
Title = {High-throughput combinatorial database of electronic band
structures for inorganic scintillator materials.},
Journal = {ACS combinatorial science},
Volume = {13},
Number = {4},
Pages = {382-390},
Year = {2011},
Month = {July},
url = {http://www.ncbi.nlm.nih.gov/pubmed/21644557},
Abstract = {For the purpose of creating a database of electronic
structures of all the known inorganic compounds, we have
developed a computational framework based on high-throughput
ab initio calculations (AFLOW) and an online repository
(www.aflowlib.org). In this article, we report the first
step of this task: the calculation of band structures for
7439 compounds intended for the research of scintillator
materials for γ-ray radiation detection. Data-mining is
performed to select the candidates from 193,456 compounds
compiled in the Inorganic Crystal Structure Database. Light
yield and scintillation nonproportionality are predicted
based on semiempirical band gaps and effective masses. We
present a list of materials, potentially bright and
proportional, and focus on those exhibiting small effective
masses and effective mass ratios.},
Doi = {10.1021/co200012w},
Key = {fds261060}
}
@article{fds323708,
Author = {Roekeghem, A and Carrete, J and Oses, C and Curtarolo, S and Mingo,
N},
Title = {High-throughput computation of thermal conductivity of
high-temperature solid phases: The case of oxide and
fluoride perovskites},
Journal = {Physical Review X},
Volume = {6},
Number = {4},
Publisher = {American Physical Society (APS)},
Year = {2016},
Month = {January},
url = {http://dx.doi.org/10.1103/PhysRevX.6.041061},
Abstract = {Using finite-temperature phonon calculations and
machine-learning methods, we assess the mechanical stability
of about 400 semiconducting oxides and fluorides with cubic
perovskite structures at 0, 300, and 1000 K. We find 92
mechanically stable compounds at high temperatures-including
36 not mentioned in the literature so far-for which we
calculate the thermal conductivity. We show that the thermal
conductivity is generally smaller in fluorides than in
oxides, largely due to a lower ionic charge, and describe
simple structural descriptors that are correlated with its
magnitude. Furthermore, we show that the thermal
conductivities of most cubic perovskites decrease more
slowly than the usual T-1 behavior.Within this set, we also
screen for materials exhibiting negative thermal expansion.
Finally, we describe a strategy to accelerate the discovery
of mechanically stable compounds at high
temperatures.},
Doi = {10.1103/PhysRevX.6.041061},
Key = {fds323708}
}
@article{fds261021,
Author = {Toher, C and Plata, JJ and Levy, O and De Jong and M and Asta, M and Nardelli,
MB and Curtarolo, S},
Title = {High-throughput computational screening of thermal
conductivity, Debye temperature, and Grüneisen parameter
using a quasiharmonic Debye model},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {90},
Number = {17},
Publisher = {American Physical Society (APS)},
Year = {2014},
Month = {November},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.90.174107},
Abstract = {The quasiharmonic Debye approximation has been implemented
within the aflow and Materials Project frameworks for
high-throughput computational materials science (Automatic
Gibbs Library, agl), in order to calculate thermal
properties such as the Debye temperature and the thermal
conductivity of materials. We demonstrate that the agl
method, which is significantly cheaper computationally
compared to the fully ab initio approach, can reliably
predict the ordinal ranking of the thermal conductivity for
several different classes of semiconductor materials. In
particular, a high Pearson (i.e., linear) correlation is
obtained between the experimental and agl computed values of
the lattice thermal conductivity for a set of 75 compounds
including materials with cubic, hexagonal, rhombohedral, and
tetragonal symmetry.},
Doi = {10.1103/PhysRevB.90.174107},
Key = {fds261021}
}
@article{fds349471,
Author = {Liyanage, LSI and Sławińska, J and Gopal, P and Curtarolo, S and Fornari, M and Buongiorno Nardelli and M},
Title = {High-Throughput Computational Search for Half-Metallic
Oxides.},
Journal = {Molecules (Basel, Switzerland)},
Volume = {25},
Number = {9},
Pages = {E2010},
Year = {2020},
Month = {April},
url = {http://dx.doi.org/10.3390/molecules25092010},
Abstract = {Half metals are a peculiar class of ferromagnets that have a
metallic density of states at the Fermi level in one spin
channel and simultaneous semiconducting or insulating
properties in the opposite one. Even though they are very
desirable for spintronics applications, identification of
robust half-metallic materials is by no means an easy task.
Because their unusual electronic structures emerge from
subtleties in the hybridization of the orbitals, there is no
simple rule which permits to select a priori suitable
candidate materials. Here, we have conducted a
high-throughput computational search for half-metallic
compounds. The analysis of calculated electronic properties
of thousands of materials from the inorganic crystal
structure database allowed us to identify potential half
metals. Remarkably, we have found over two-hundred strong
half-metallic oxides; several of them have never been
reported before. Considering the fact that oxides represent
an important class of prospective spintronics materials, we
have discussed them in further detail. In particular, they
have been classified in different families based on the
number of elements, structural formula, and distribution of
density of states in the spin channels. We are convinced
that such a framework can help to design rules for the
exploration of a vaster chemical space and enable the
discovery of novel half-metallic oxides with properties on
demand.},
Doi = {10.3390/molecules25092010},
Key = {fds349471}
}
@article{fds261054,
Author = {Setyawan, W and Curtarolo, S},
Title = {High-throughput electronic band structure calculations:
Challenges and tools},
Journal = {Computational Materials Science},
Volume = {49},
Number = {2},
Pages = {299-312},
Publisher = {Elsevier BV},
Year = {2010},
Month = {August},
ISSN = {0927-0256},
url = {http://dx.doi.org/10.1016/j.commatsci.2010.05.010},
Abstract = {The article is devoted to the discussion of the
high-throughput approach to band structures calculations. We
present scientific and computational challenges as well as
solutions relying on the developed framework (Automatic
Flow, AFLOW/ACONVASP). The key factors of the method are the
standardization and the robustness of the procedures. Two
scenarios are relevant: (1) independent users generating
databases in their own computational systems (off-line
approach) and (2) teamed users sharing computational
information based on a common ground (on-line approach).
Both cases are integrated in the framework: for off-line
approaches, the standardization is automatic and fully
integrated for the 14 Bravais lattices, the primitive and
conventional unit cells, and the coordinates of the high
symmetry k-path in the Brillouin zones. For on-line tasks,
the framework offers an expandable web interface, where the
user can prepare and set up calculations following the
proposed standard. Few examples of band structures are
included. LSDA+U parameters (U, J) are also presented for
Nd, Sm, and Eu. © 2010 Elsevier B.V. All rights
reserved.},
Doi = {10.1016/j.commatsci.2010.05.010},
Key = {fds261054}
}
@article{fds321842,
Author = {Nath, P and Plata, JJ and Usanmaz, D and Al Rahal Al Orabi and R and Fornari, M and Nardelli, MB and Toher, C and Curtarolo,
S},
Title = {High-throughput prediction of finite-temperature properties
using the quasi-harmonic approximation},
Journal = {Computational Materials Science},
Volume = {125},
Pages = {82-91},
Publisher = {Elsevier BV},
Year = {2016},
Month = {December},
url = {http://dx.doi.org/10.1016/j.commatsci.2016.07.043},
Abstract = {In order to calculate thermal properties in automatic
fashion, the Quasi-Harmonic Approximation (QHA) has been
combined with the Automatic Phonon Library (APL) and
implemented within the AFLOW framework for high-throughput
computational materials science. As a benchmark test to
address the accuracy of the method and implementation, the
specific heat capacities, thermal expansion coefficients,
Grüneisen parameters and bulk moduli have been calculated
for 130 compounds. It is found that QHA-APL can reliably
predict such values for several different classes of solids
with root mean square relative deviation smaller than 28%
with respect to experimental values. The automation,
robustness, accuracy and precision of QHA-APL enable the
computation of large material data sets, the implementation
of repositories containing thermal properties, and finally
can serve the community for data mining and machine learning
studies.},
Doi = {10.1016/j.commatsci.2016.07.043},
Key = {fds321842}
}
@article{fds353281,
Author = {Van Roekeghem and A and Carrete, J and Curtarolo, S and Mingo,
N},
Title = {High-throughput study of the static dielectric constant at
high temperatures in oxide and fluoride cubic
perovskites},
Journal = {Physical Review Materials},
Volume = {4},
Number = {11},
Year = {2020},
Month = {November},
url = {http://dx.doi.org/10.1103/PhysRevMaterials.4.113804},
Abstract = {Using finite-temperature phonon calculations and the
Lyddane-Sachs-Teller relations, we calculate ab initio the
static dielectric constants of 78 semiconducting oxides and
fluorides with cubic perovskite structures at 1000 K. We
first compare our method with experimental measurements, and
we find that it succeeds in describing the temperature
dependence and the relative ordering of the static
dielectric constant ϵDC in the series of oxides BaTiO3,
SrTiO3, KTaO3. We show that the effects of anharmonicity on
the ion-clamped dielectric constant, on Born charges, and on
phonon lifetimes, can be neglected in the framework of our
high-throughput study. Based on the high-temperature phonon
spectra, we find that the dispersion of ϵDC is one order of
magnitude larger among oxides than fluorides at 1000 K. We
display the correlograms of the dielectric constants with
simple structural descriptors, and we point out that ϵDC is
actually well correlated with the infinite-frequency
dielectric constant ϵ∞, even in those materials with
phase transitions in which ϵDC is strongly temperature
dependent.},
Doi = {10.1103/PhysRevMaterials.4.113804},
Key = {fds353281}
}
@article{fds328112,
Author = {Legrain, F and Carrete, J and Van Roekeghem and A and Curtarolo, S and Mingo, N},
Title = {How Chemical Composition Alone Can Predict Vibrational Free
Energies and Entropies of Solids},
Journal = {Chemistry of Materials},
Volume = {29},
Number = {15},
Pages = {6220-6227},
Publisher = {American Chemical Society (ACS)},
Year = {2017},
Month = {August},
url = {http://dx.doi.org/10.1021/acs.chemmater.7b00789},
Abstract = {Computing vibrational free energies (Fvib) and entropies
(Svib) has posed a long-standing challenge to the
high-throughput ab initio investigation of finite
temperature properties of solids. Here, we use
machine-learning techniques to efficiently predict Fvib and
Svib of crystalline compounds in the Inorganic Crystal
Structure Database. Using descriptors based simply on the
chemical formula and using a training set of only 300
compounds, mean absolute errors of less than 0.04 meV/K/atom
(15 meV/atom) are achieved for Svib (Fvib), whose values are
distributed within a range of 0.9 meV/K/atom (300 meV/atom.)
In addition, for training sets containing fewer than 2000
compounds, the chemical formula alone is shown to perform as
well as, if not better than, four other more complex
descriptors previously used in the literature. The accuracy
and simplicity of the approach means that it can be
advantageously used for fast screening of chemical reactions
at finite temperatures.},
Doi = {10.1021/acs.chemmater.7b00789},
Key = {fds328112}
}
@article{fds331426,
Author = {Gopal, P and De Gennaro and R and Gusmao, MSDS and Al Rahal Al Orabi and R and Wang, H and Curtarolo, S and Fornari, M and Buongiorno Nardelli,
M},
Title = {Improved electronic structure and magnetic exchange
interactions in transition metal oxides.},
Journal = {Journal of physics. Condensed matter : an Institute of
Physics journal},
Volume = {29},
Number = {44},
Pages = {444003},
Year = {2017},
Month = {November},
url = {http://dx.doi.org/10.1088/1361-648x/aa8643},
Abstract = {We discuss the application of the Agapito Curtarolo and
Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density
functional to several transition metal oxides. For simple
binary metal oxides, ACBN0 is found to be a fast, reasonably
accurate and parameter-free alternative to traditional
DFT + U and hybrid exact exchange methods. In
ACBN0, the Hubbard energy of DFT + U is calculated
via the direct evaluation of the local Coulomb and exchange
integrals in which the screening of the bare Coulomb
potential is accounted for by a renormalization of the
density matrix. We demonstrate the success of the ACBN0
approach for the electronic properties of a series
technologically relevant mono-oxides (MnO, CoO, NiO, FeO,
both at equilibrium and under pressure). We also present
results on two mixed valence compounds, Co<sub>3</sub>O<sub>4</sub>
and Mn<sub>3</sub>O<sub>4</sub>. Our results for these
binary oxides and all the materials we have investigated,
obtained at the computational cost of a standard LDA/PBE
calculation, are in excellent agreement with hybrid
functionals, the GW approximation and experimental
measurements.},
Doi = {10.1088/1361-648x/aa8643},
Key = {fds331426}
}
@article{fds261014,
Author = {Gopal, P and Fornari, M and Curtarolo, S and Agapito, LA and Liyanage,
LSI and Nardelli, MB},
Title = {Improved predictions of the physical properties of Zn- and
Cd-based wide band-gap semiconductors: A validation of the
ACBN0 functional},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {91},
Number = {24},
Publisher = {American Physical Society (APS)},
Year = {2015},
Month = {June},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.91.245202},
Abstract = {We study the physical properties of ZnX (X = O, S, Se, Te)
and CdX (X = O, S, Se, Te) in the zinc-blende, rock-salt,
and wurtzite structures using the recently developed fully
ab initio pseudohybrid Hubbard density functional ACBN0. We
find that both the electronic and vibrational properties of
these wide band-gap semiconductors are systematically
improved over the PBE values and reproduce closely the
experimental measurements. Similar accuracy is found for the
structural parameters, especially the bulk modulus. ACBN0
results compare well with hybrid functional calculations at
a fraction of the computational cost.},
Doi = {10.1103/PhysRevB.91.245202},
Key = {fds261014}
}
@booklet{Curtarolo08,
Author = {Curtarolo, S and Awasthi, N and Setyawan, W and Jiang, A and Bolton, K and Tokune, T and Harutyunyan, AR},
Title = {Influence of Mo on the Fe:Mo:C nanocatalyst thermodynamics
for single-walled carbon nanotube growth},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {78},
Number = {5},
Publisher = {American Physical Society (APS)},
Year = {2008},
Month = {August},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.78.054105},
Abstract = {We explore the role of Mo in Fe:Mo nanocatalyst
thermodynamics for low-temperature chemical-vapor deposition
growth of single-walled carbon nanotubes (SWCNTs). By using
the size-pressure approximation and ab initio modeling, we
prove that for both Fe-rich (∼80% Fe or more) and Mo-rich
(∼50% Mo or more) Fe:Mo clusters, the presence of carbon
in the cluster causes nucleation of Mo2 C. This enhances the
activity of the particle since it releases Fe, which is
initially bound in a stable Fe:Mo phase, so that it can
catalyze SWCNT growth. Furthermore, the presence of small
concentrations of Mo reduces the lower size limit of
low-temperature steady-state growth from ∼0.58 nm for pure
Fe particles to ∼0.52 nm. Our ab initio-thermodynamic
modeling explains experimental results and establishes a
direction to search for better catalysts. © 2008 The
American Physical Society.},
Doi = {10.1103/PhysRevB.78.054105},
Key = {Curtarolo08}
}
@article{fds370155,
Author = {Wolfe, DE and DeSalle, CM and Ryan, CJ and Slapikas, RE and Sweny, RT and Crealese, RJ and Kolonin, PA and Stepanoff, SP and Haque, A and Divilov,
S and Eckert, H and Oses, C and Esters, M and Brenner, DW and Fahrenholtz,
WG and Maria, JP and Toher, C and Zurek, E and Curtarolo,
S},
Title = {Influence of processing on the microstructural evolution and
multiscale hardness in titanium carbonitrides (TiCN)
produced via field assisted sintering technology},
Journal = {Materialia},
Volume = {27},
Year = {2023},
Month = {March},
url = {http://dx.doi.org/10.1016/j.mtla.2023.101682},
Abstract = {Titanium carbonitride (TiCN) is an advanced,
high-performance hard ceramic of great commercial importance
that has been widely developed and employed. Nonetheless, it
has only been in recent years that binderless titanium
carbonitride bulk ceramics have been successfully fabricated
using field-assisted sintering technology (FAST). However,
the underlying structure-processing-property-performance
relationships have yet to be fully evaluated, especially
concerning indentation hardness of these materials across a
broad range of loads and deformation length scales. In this
work we aim to address these fundamental relationships and
characterize the multiscale hardness phenomena in detail. It
was found that the effects of soak temperature and time
directly impacted the sintered microstructure and were
reflected in the observed mechanical properties over various
loads. Valuable insight into the load-dependence of hardness
distributions, sensitivity/correlation with elastoplastic
parameters, and multiscale parameterization were developed
using micro-/nanoindentation. Particularly, the
load-dependent hardness sensitivity and resolvability
demonstrate a fundamental tradeoff with respect to the
manifested mechanical response influenced by the presence of
underlying heterogeneities. These new insights relating the
interplay of compositional/microstructural evolution with
FAST processing parameters and multiscale hardness are an
important step in advancing next-generation hard
ceramics.},
Doi = {10.1016/j.mtla.2023.101682},
Key = {fds370155}
}
@booklet{Duan07,
Author = {Duan, H and Ding, F and Rosén, A and Harutyunyan, A and Tokune, T and Curtarolo, S and Bolton, K},
Title = {Initial growth of single-walled carbon nanotubes on
supported iron clusters: A molecular dynamics
study},
Journal = {European Physical Journal D},
Volume = {43},
Number = {1-3},
Pages = {185-189},
Publisher = {Springer Nature},
Year = {2007},
Month = {January},
ISSN = {1434-6060},
url = {http://dx.doi.org/10.1140/epjd/e2007-00109-6},
Abstract = {Molecular dynamics simulations were used to study the
initial growth of single-walled carbon nanotubes (SWNTs) on
a supported iron cluster (Fe 50). Statistical analysis shows
that the growth direction of SWNTs becomes more
perpendicular to the substrate over time due to the weak
interaction between carbon nanotube and the substrate. The
diameter of the nanotube also increases with the simulation
time and approaches the size of the supported iron cluster.
© EDP Sciences/Società Italiana di Fisica/Springer-Verlag
2007.},
Doi = {10.1140/epjd/e2007-00109-6},
Key = {Duan07}
}
@article{6706159,
Author = {Capobianco, AD and Midrio, M and Someda, CG and Curtarolo,
S},
Title = {Lossless tapers, Gaussian beams, free-space modes: standing
waves versus through-flowing waves},
Journal = {Optical and Quantum Electronics},
Volume = {32},
Number = {10},
Pages = {1161-1173},
Year = {2000},
Month = {October},
url = {http://dx.doi.org/10.1023/A:1007046731793},
Keywords = {Bessel functions;dielectric waveguides;Maxwell
equations;numerical analysis;waveguide theory;},
Abstract = {It was noticed in the past that, to avoid physical
inconsistencies, some basic features of waves flowing
through Marcatili's lossless tapers must be different from
those of standing waves in the same structures. In this
paper, we first present numerical results (based on an
extended BPM algorithm) which reconfirm this statement.
Next, we explain this surprising behavior as straightforward
consequences of Maxwell's equations. Finally, we show that
similar situations occur for Gaussian beams in a homogeneous
medium, and free-space modes expressed in terms of Bessel
functions.},
Doi = {10.1023/A:1007046731793},
Key = {6706159}
}
@article{fds261039,
Author = {Capobianco, AD and Midrio, M and Someda, CG and Curtarolo,
S},
Title = {Lossless tapers, Gaussian beams, free-space modes: Standing
waves versus through-flowing waves},
Journal = {Proceedings of SPIE - The International Society for Optical
Engineering},
Volume = {3666},
Pages = {199-206},
Year = {1999},
Month = {January},
Abstract = {It was noticed in the past that, to avoid physical
inconsistencies, in Marcatili's lossless tapers
through-flowing waves must be drastically different from
standing waves. First, we reconfirm this by means of
numerical results based on an extended BPM algorithm. Next,
we show that this apparently surprising behavior is a
straightforward fallout of Maxwell's equations. Very similar
remarks apply to Gaussian beams in a homogeneous medium. As
a consequence, Gaussian beams are shown to carry reactive
powers, and their active power distributions depart slightly
from their standard pictures. Similar conclusions hold for
free-space modes expressed in terms of Bessel
functions.},
Key = {fds261039}
}
@article{fds358365,
Author = {Hart, GLW and Mueller, T and Toher, C and Curtarolo,
S},
Title = {Machine learning for alloys},
Journal = {Nature Reviews Materials},
Volume = {6},
Number = {8},
Pages = {730-755},
Year = {2021},
Month = {August},
url = {http://dx.doi.org/10.1038/s41578-021-00340-w},
Abstract = {Alloy modelling has a history of machine-learning-like
approaches, preceding the tide of data-science-inspired
work. The dawn of computational databases has made the
integration of analysis, prediction and discovery the key
theme in accelerated alloy research. Advances in
machine-learning methods and enhanced data generation have
created a fertile ground for computational materials
science. Pairing machine learning and alloys has proven to
be particularly instrumental in pushing progress in a wide
variety of materials, including metallic glasses,
high-entropy alloys, shape-memory alloys, magnets,
superalloys, catalysts and structural materials. This Review
examines the present state of machine-learning-driven alloy
research, discusses the approaches and applications in the
field and summarizes theoretical predictions and
experimental validations. We foresee that the partnership
between machine learning and alloys will lead to the design
of new and improved systems.},
Doi = {10.1038/s41578-021-00340-w},
Key = {fds358365}
}
@article{fds335878,
Author = {Stanev, V and Oses, C and Kusne, AG and Rodriguez, E and Paglione, J and Curtarolo, S and Takeuchi, I},
Title = {Machine learning modeling of superconducting critical
temperature},
Journal = {npj Computational Materials},
Volume = {4},
Number = {1},
Publisher = {Springer Nature},
Year = {2018},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-018-0085-8},
Abstract = {Superconductivity has been the focus of enormous research
effort since its discovery more than a century ago. Yet,
some features of this unique phenomenon remain poorly
understood; prime among these is the connection between
superconductivity and chemical/structural properties of
materials. To bridge the gap, several machine learning
schemes are developed herein to model the critical
temperatures (T c) of the 12,000+ known superconductors
available via the SuperCon database. Materials are first
divided into two classes based on their T c values, above
and below 10 K, and a classification model predicting this
label is trained. The model uses coarse-grained features
based only on the chemical compositions. It shows strong
predictive power, with out-of-sample accuracy of about 92%.
Separate regression models are developed to predict the
values of T c for cuprate, iron-based, and low-T c
compounds. These models also demonstrate good performance,
with learned predictors offering potential insights into the
mechanisms behind superconductivity in different families of
materials. To improve the accuracy and interpretability of
these models, new features are incorporated using materials
data from the AFLOW Online Repositories. Finally, the
classification and regression models are combined into a
single-integrated pipeline and employed to search the entire
Inorganic Crystallographic Structure Database (ICSD) for
potential new superconductors. We identify >30 non-cuprate
and non-iron-based oxides as candidate materials.},
Doi = {10.1038/s41524-018-0085-8},
Key = {fds335878}
}
@article{fds376749,
Author = {Barnowsky, T and Curtarolo, S and Krasheninnikov, AV and Heine, T and Friedrich, R},
Title = {Magnetic State Control of Non-van der Waals 2D Materials by
Hydrogenation.},
Journal = {Nano letters},
Volume = {24},
Number = {13},
Pages = {3874-3881},
Year = {2024},
Month = {April},
url = {http://dx.doi.org/10.1021/acs.nanolett.3c04777},
Abstract = {Controlling the magnetic state of two-dimensional (2D)
materials is crucial for spintronics. By employing
data-mining and autonomous density functional theory
calculations, we demonstrate the switching of magnetic
properties of 2D non-van der Waals materials upon hydrogen
passivation. The magnetic configurations are tuned to states
with flipped and enhanced moments. For 2D
CdTiO<sub>3</sub>─a diamagnetic compound in the pristine
case─we observe an onset of ferromagnetism upon
hydrogenation. Further investigation of the magnetization
density of the pristine and passivated systems provides a
detailed analysis of modified local spin symmetries and the
emergence of ferromagnetism. Our results indicate that
selective surface passivation is a powerful tool for
tailoring magnetic properties of nanomaterials, such as
non-vdW 2D compounds.},
Doi = {10.1021/acs.nanolett.3c04777},
Key = {fds376749}
}
@article{fds304044,
Author = {Capobianco, A-D and Corrias, S and Curtarolo, S and Someda,
CG},
Title = {Marcatili's Lossless Tapers and Bends: an Apparent Paradox
and its Solution},
Journal = {Proceedings of Jordan International Electrical and
Electronic Engineering Conference,JIEEEC'98, April 27-29,
1998, Amman, Jordan},
Year = {1999},
Month = {December},
url = {http://arxiv.org/abs/physics/9912011v1},
Abstract = {Numerical results based on an extended BPM algorithm
indicate that, in Marcatili's lossless tapers and bends,
through-flowing waves are drastically different from
standing waves. The source of this surprising behavior is
inherent in Maxwell's equations. Indeed, if the magnetic
field is correctly derived from the electric one, and the
Poynting vector is calculated, then the analytical results
are reconciled with the numerical ones. Similar
considerations are shown to apply to Gaussian beams in free
space.},
Key = {fds304044}
}
@article{fds261017,
Author = {Isayev, O and Fourches, D and Muratov, EN and Oses, C and Rasch, K and Tropsha, A and Curtarolo, S},
Title = {Materials cartography: Representing and mining materials
space using structural and electronic fingerprints},
Journal = {Chemistry of Materials},
Volume = {27},
Number = {3},
Pages = {735-743},
Publisher = {American Chemical Society (ACS)},
Year = {2015},
Month = {February},
ISSN = {0897-4756},
url = {http://dx.doi.org/10.1021/cm503507h},
Abstract = {As the proliferation of high-throughput approaches in
materials science is increasing the wealth of data in the
field, the gap between accumulated-information and
derived-knowledge widens. We address the issue of scientific
discovery in materials databases by introducing novel
analytical approaches based on structural and electronic
materials fingerprints. The framework is employed to (i)
query large databases of materials using similarity
concepts, (ii) map the connectivity of materials space
(i.e., as a materials cartograms) for rapidly identifying
regions with unique organizations/properties, and (iii)
develop predictive Quantitative Materials Structure-Property
Relationship models for guiding materials design. In this
study, we test these fingerprints by seeking target material
properties. As a quantitative example, we model the critical
temperatures of known superconductors. Our novel materials
fingerprinting and materials cartography approaches
contribute to the emerging field of materials informatics by
enabling effective computational tools to analyze,
visualize, model, and design new materials.},
Doi = {10.1021/cm503507h},
Key = {fds261017}
}
@article{fds346617,
Author = {Gusmão, MSS and Gopal, P and Siloi, I and Curtarolo, S and Fornari, M and Nardelli, MB},
Title = {Mechanical Properties of Chemically Modified
Clay.},
Journal = {Scientific reports},
Volume = {9},
Number = {1},
Pages = {13698},
Year = {2019},
Month = {September},
url = {http://dx.doi.org/10.1038/s41598-019-49972-7},
Abstract = {Serpentine clay minerals are found in many geological
settings. The rich diversity, both in chemical composition
and crystal structure, alters the elastic behavior of clay
rocks significantly, thus modifying seismic and sonic
responses to shaley sequences. Computation of the elastic
properties is a useful tool to characterize this diversity.
In this paper we use first principles methods to compare the
mechanical properties of lizardite Mg<sub>3</sub>(Si<sub>2</sub>O<sub>5</sub>)(OH)<sub>4</sub>,
a polymorph of serpentine family, with the new compounds
derived by substituting Mg ions with isovalent elements from
different chemical groups. New compounds are first selected
according to chemical and geometrical stability criteria,
then full elastic tensors, bulk and shear modulii, and
acoustic velocities are obtained. Overall, the new compounds
have a lower anisotropy and are less resistant to mechanical
deformation compared to the prototype, thus providing
valuable information regarding chemical composition and
mechanical properties in these systems.},
Doi = {10.1038/s41598-019-49972-7},
Key = {fds346617}
}
@article{fds345458,
Author = {Ford, DC and Hicks, D and Oses, C and Toher, C and Curtarolo,
S},
Title = {Metallic glasses for biodegradable implants},
Journal = {Acta Materialia},
Volume = {176},
Pages = {297-305},
Year = {2019},
Month = {September},
url = {http://dx.doi.org/10.1016/j.actamat.2019.07.008},
Abstract = {Metallic glasses are excellent candidates for biomedical
implant applications due to their inherent strength and
corrosion resistance. However, use of metallic glasses in
structural applications is limited because bulk dimensions
are challenging to achieve. Glass-forming ability (GFA)
varies strongly with alloy composition and becomes more
difficult to predict as the number of chemical species in a
system increases. Here, we present a theoretical model —
implemented in the AFLOW framework — for predicting GFA
based on the competition between crystalline phases. The
model is applied to biologically relevant binary and ternary
systems. Elastic properties of Ca- and Mg-based systems are
estimated for use in biodegradable orthopedic support
applications. Alloys based on Ag0.33Mg0.67, Cu0.5Mg0.5,
Cu0.37Mg0.63, and Cu0.25Mg0.5Zn0.25, and in the Ag-Ca-Mg and
Ag-Mg-Zn systems, are recommended for further
study.},
Doi = {10.1016/j.actamat.2019.07.008},
Key = {fds345458}
}
@article{fds322628,
Author = {Yang, K and Oses, C and Curtarolo, S},
Title = {Modeling off-stoichiometry materials with a high-throughput
ab-initio approach},
Journal = {Chemistry of Materials},
Volume = {28},
Number = {18},
Pages = {6484-6492},
Publisher = {American Chemical Society (ACS)},
Year = {2016},
Month = {September},
url = {http://dx.doi.org/10.1021/acs.chemmater.6b01449},
Abstract = {Predicting material properties of off-stoichiometry systems
remains a long-standing and formidable challenge in rational
materials design. A proper analysis of such systems by means
of a supercell approach requires the exhaustive
consideration of all possible superstructures, which can be
a time-consuming process. On the contrary, the use of
quasirandom approximants, although very computationally
effective, implicitly bias the analysis toward disordered
states with the lowest site correlations. Here, we propose a
novel framework designed specifically to investigate
stoichiometrically driven trends of disordered systems
(i.e., having partial occupation and/or disorder in the
atomic sites). At the heart of the approach is the
identification and analysis of unique supercells of a
virtually equivalent stoichiometry to the disordered
material. We employ Boltzmann statistics to resolve
system-wide properties at a high-throughput (HT) level. To
maximize efficiency and accessibility, we integrated the
method within the automatic HT computational framework
Aflow. As proof of concept, we apply our approach to three
systems of interest, a zinc chalcogenide (ZnS1-xSex), a
wide-gap oxide semiconductor (MgxZn1-xO), and an iron alloy
(Fe1-xCux), at various stoichiometries. These systems
exhibit properties that are highly tunable as a function of
composition, characterized by optical bowing and linear
ferromagnetic behavior. Not only are these qualities
successfully predicted, but additional insight into
underlying physical mechanisms is revealed.},
Doi = {10.1021/acs.chemmater.6b01449},
Key = {fds322628}
}
@article{06159807822,
Author = {Ding, F and Rosán, A and Curtarolo, S and Bolton,
K},
Title = {Modeling the melting of supported clusters},
Journal = {Applied Physics Letters},
Volume = {88},
Number = {13},
Pages = {133110-133110},
Publisher = {AIP Publishing},
Year = {2006},
Month = {April},
ISSN = {0003-6951},
url = {http://dx.doi.org/10.1063/1.2187950},
Keywords = {Iron;Structural analysis;Computer simulation;},
Abstract = {Molecular dynamics simulations have been used to study the
structural and dynamic changes during melting of free and
supported iron clusters ranging from 150 to 10 000 atoms.
The results reveal a method for determining effective
diameters of supported metal clusters, so that the melting
point dependence on cluster size can be predicted in a
physically meaningful way by the same analytic model used
for free clusters. © 2006 American Institute of
Physics.},
Doi = {10.1063/1.2187950},
Key = {06159807822}
}
@booklet{Ding06,
Author = {F. Ding and A. Rosen and S. Curtarolo and K.
Bolton},
Title = {Modeling the melting of supported clusters},
Journal = {Applied Physics Letters},
Volume = {88},
Number = {13},
Year = {2006},
Month = {March},
ISSN = {0003-6951},
Abstract = {Molecular dynamics simulations have been used to study the
structural and dynamic changes during melting of free and
supported iron clusters ranging from 150 to 10 000 atoms.
The results reveal a method for determining effective
diameters of supported metal clusters, so that the melting
point dependence on cluster size can be predicted in a
physically meaningful way by the same analytic model used
for free clusters.},
Key = {Ding06}
}
@article{fds322626,
Author = {Pandey, SJ and Joshi, G and Wang, S and Curtarolo, S and Gaume,
RM},
Title = {Modeling the Thermoelectric Properties of
Ti5O9 Magnéli Phase
Ceramics},
Journal = {Journal of Electronic Materials},
Volume = {45},
Number = {11},
Pages = {5526-5532},
Publisher = {Springer Nature},
Year = {2016},
Month = {November},
url = {http://dx.doi.org/10.1007/s11664-016-4762-4},
Abstract = {Magnéli phase Ti5O9 ceramics with 200-nm grain-size were
fabricated by hot-pressing nanopowders of titanium and
anatase TiO2 at 1223 K. The thermoelectric properties of
these ceramics were investigated from room temperature to
1076 K. We show that the experimental variation of the
electrical conductivity with temperature follows a
non-adiabatic small-polaron model with an activation energy
of 64 meV. In this paper, we propose a modified
Heikes-Chaikin-Beni model, based on a canonical ensemble of
closely spaced titanium t2g levels, to account for the
temperature dependency of the Seebeck coefficient. Modeling
of the thermal conductivity data reveals that the phonon
contribution remains constant throughout the investigated
temperature range. The thermoelectric figure-of-merit ZT of
this nanoceramic material reaches 0.3 K at
1076 K.},
Doi = {10.1007/s11664-016-4762-4},
Key = {fds322626}
}
@article{fds341236,
Author = {Barzilai, S and Toher, C and Curtarolo, S and Levy,
O},
Title = {Molybdenum-titanium phase diagram evaluated from ab initio
calculations},
Journal = {Physical Review Materials},
Volume = {1},
Number = {2},
Year = {2017},
Month = {July},
url = {http://dx.doi.org/10.1103/PhysRevMaterials.1.023604},
Abstract = {The design of next generation β-type titanium implants
requires detailed knowledge of the relevant stable and
metastable phases at temperatures where metallurgical heat
treatments can be performed. Recently, a standard
specification for surgical implant applications was
established for Mo-Ti alloys. However, the thermodynamic
properties of this binary system are not well known and two
conflicting descriptions of the β-phase stability have been
presented in the literature. In this study, we use ab initio
calculations to investigate the Mo-Ti phase diagram. These
calculations predict that the β phase is stable over a wide
concentration range, in qualitative agreement with one of
the reported phase diagrams. In addition, they predict
stoichiometric compounds, stable at temperatures below
300°C, which have not yet been detected by experiments. The
resulting solvus, which defines the transition to the
β-phase solid solution, therefore occurs at lower
temperatures and is more complex than previously
anticipated.},
Doi = {10.1103/PhysRevMaterials.1.023604},
Key = {fds341236}
}
@article{fds352604,
Author = {Veremyev, A and Liyanage, L and Fornari, M and Boginski, V and Curtarolo, S and Butenko, S and Buongiorno Nardelli,
M},
Title = {Networks of materials: Construction and structural
analysis},
Journal = {AIChE Journal},
Volume = {67},
Number = {3},
Year = {2021},
Month = {March},
url = {http://dx.doi.org/10.1002/aic.17051},
Abstract = {Modeling and analysis of the materials universe is an
emerging area of research with many important applications
in materials science. The main goal is to create a map of
materials which allows not only to visualize and navigate
the materials space, but also reveal complex relationships
and “connections” among materials and potentially find
clusters of materials with similar properties. In this
paper, we consider the problem of mapping and exploring the
materials universe using network science tools and concepts.
The networks are based on the open-source materials data
repository AFLOW.org where each material is represented as a
node, and each pair of nodes is connected by a link if the
respective materials exhibit a high level of similarity
between their Density of States (DOS) functions. We discuss
the importance of similarity measure selection, investigate
basic structural properties of the resulting networks, and
demonstrate advantages and limitations of the proposed
approaches. Materials networks, similarity measures, DOS
function, materials informatics, network analysis,
clique.},
Doi = {10.1002/aic.17051},
Key = {fds352604}
}
@article{070910452060,
Author = {Setyawan, W and Diehl, RD and Ferralis, N and Cole, MW and Curtarolo,
S},
Title = {Noble gas films on a decagonal AlNiCo quasicrystal},
Journal = {Journal of Physics Condensed Matter},
Volume = {19},
Number = {1},
Pages = {016007-016007},
Publisher = {IOP Publishing},
Year = {2007},
Month = {January},
ISSN = {0953-8984},
url = {http://dx.doi.org/10.1088/0953-8984/19/1/016007},
Keywords = {Epitaxial growth;Film growth;Inert gases;Layered
manufacturing;Monte Carlo methods;Thermodynamic
properties;},
Abstract = {Thermodynamic properties of Ne, Ar, Kr, and Xe adsorbed on
an Al-Ni-Co quasicrystalline (QC) surface are studied with
the grand canonical Monte Carlo technique by employing
Lennard-Jones interactions with parameter values derived
from experiments and traditional combining rules. In all the
gas/QC systems, a layer-by-layer film growth is observed at
low temperature. The monolayers have regular epitaxial
fivefold arrangements which evolve toward sixfold
close-packed structures as the pressure is increased. The
final states can contain either considerable or negligible
amounts of defects. In the latter case, there occurs a
structural transition from fivefold to sixfold symmetry
which can be described by introducing an order parameter,
whose evolution characterizes the transition to be
continuous or discontinuous as in the case of Xe/QC
(first-order transition with associated latent heat). By
simulating fictitious noble gases, we find that the
existence of the transition is correlated with the size
mismatch between adsorbate and substrate characteristic
lengths. A simple rule is proposed to predict the
phenomenon. © IOP Publishing Ltd.},
Doi = {10.1088/0953-8984/19/1/016007},
Key = {070910452060}
}
@booklet{Setyawan07,
Author = {W. Setyawan and R. D. Diehl and N. Ferralis and M. W. Cole and S. Curtarolo},
Title = {Noble gas films on a decagonal AlNiCo quasicrystal},
Journal = {Journal Of Physics-condensed Matter},
Volume = {19},
Number = {1},
Year = {2007},
Month = {January},
ISSN = {0953-8984},
Abstract = {Thermodynamic properties of Ne, Ar, Kr, and Xe adsorbed on
an Al-Ni-Co quasicrystalline (QC) surface are studied with
the grand canonical Monte Carlo technique by employing
Lennard-Jones interactions with parameter values derived
from experiments and traditional combining rules. In all the
gas/QC systems, a layer-by-layer film growth is observed at
low temperature. The monolayers have regular epitaxial
fivefold arrangements which evolve toward sixfold
close-packed structures as the pressure is increased. The
final states can contain either considerable or negligible
amounts of defects. In the latter case, there occurs a
structural transition from fivefold to sixfold symmetry
which can be described by introducing an order parameter,
whose evolution characterizes the transition to be
continuous or discontinuous as in the case of Xe/QC
(first-order transition with associated latent heat). By
simulating fictitious noble gases, we find that the
existence of the transition is correlated with the size
mismatch between adsorbate and substrate characteristic
lengths. A simple rule is proposed to predict the
phenomenon.},
Key = {Setyawan07}
}
@article{fds322629,
Author = {Rosenbrock, CW and Morgan, WS and Hart, GLW and Curtarolo, S and Forcade, RW},
Title = {Numerical algorithm for ṕolya enumeration
theorem},
Journal = {ACM Journal of Experimental Algorithmics},
Volume = {21},
Number = {1},
Pages = {1-17},
Publisher = {Association for Computing Machinery (ACM)},
Year = {2016},
Month = {August},
url = {http://dx.doi.org/10.1145/2955094},
Abstract = {Although the Ṕolya enumeration theorem has been used
extensively for decades, an optimized, purely numerical
algorithm for calculating its coefficients is not readily
available. We present such an algorithm for finding the
number of unique colorings of a finite set under the action
of a finite group.},
Doi = {10.1145/2955094},
Key = {fds322629}
}
@article{fds353844,
Author = {Kusne, AG and Yu, H and Wu, C and Zhang, H and Hattrick-Simpers, J and DeCost, B and Sarker, S and Oses, C and Toher, C and Curtarolo, S and Davydov, AV and Agarwal, R and Bendersky, LA and Li, M and Mehta, A and Takeuchi, I},
Title = {On-the-fly closed-loop materials discovery via Bayesian
active learning.},
Journal = {Nature communications},
Volume = {11},
Number = {1},
Pages = {5966},
Year = {2020},
Month = {November},
url = {http://dx.doi.org/10.1038/s41467-020-19597-w},
Abstract = {Active learning-the field of machine learning (ML) dedicated
to optimal experiment design-has played a part in science as
far back as the 18th century when Laplace used it to guide
his discovery of celestial mechanics. In this work, we focus
a closed-loop, active learning-driven autonomous system on
another major challenge, the discovery of advanced materials
against the exceedingly complex synthesis-processes-structure-property
landscape. We demonstrate an autonomous materials discovery
methodology for functional inorganic compounds which allow
scientists to fail smarter, learn faster, and spend less
resources in their studies, while simultaneously improving
trust in scientific results and machine learning tools. This
robot science enables science-over-the-network, reducing the
economic impact of scientists being physically separated
from their labs. The real-time closed-loop, autonomous
system for materials exploration and optimization (CAMEO) is
implemented at the synchrotron beamline to accelerate the
interconnected tasks of phase mapping and property
optimization, with each cycle taking seconds to minutes. We
also demonstrate an embodiment of human-machine interaction,
where human-in-the-loop is called to play a contributing
role within each cycle. This work has resulted in the
discovery of a novel epitaxial nanocomposite phase-change
memory material.},
Doi = {10.1038/s41467-020-19597-w},
Key = {fds353844}
}
@article{fds358774,
Author = {Andersen, CW and Armiento, R and Blokhin, E and Conduit, GJ and Dwaraknath, S and Evans, ML and Fekete, Á and Gopakumar, A and Gražulis, S and Merkys, A and Mohamed, F and Oses, C and Pizzi, G and Rignanese, G-M and Scheidgen, M and Talirz, L and Toher, C and Winston,
D and Aversa, R and Choudhary, K and Colinet, P and Curtarolo, S and Di
Stefano, D and Draxl, C and Er, S and Esters, M and Fornari, M and Giantomassi, M and Govoni, M and Hautier, G and Hegde, V and Horton, MK and Huck, P and Huhs, G and Hummelshøj, J and Kariryaa, A and Kozinsky, B and Kumbhar, S and Liu, M and Marzari, N and Morris, AJ and Mostofi, AA and Persson, KA and Petretto, G and Purcell, T and Ricci, F and Rose, F and Scheffler, M and Speckhard, D and Uhrin, M and Vaitkus, A and Villars,
P and Waroquiers, D and Wolverton, C and Wu, M and Yang,
X},
Title = {OPTIMADE, an API for exchanging materials
data.},
Journal = {Scientific data},
Volume = {8},
Number = {1},
Pages = {217},
Year = {2021},
Month = {August},
url = {http://dx.doi.org/10.1038/s41597-021-00974-z},
Abstract = {The Open Databases Integration for Materials Design
(OPTIMADE) consortium has designed a universal application
programming interface (API) to make materials databases
accessible and interoperable. We outline the first stable
release of the specification, v1.0, which is already
supported by many leading databases and several software
packages. We illustrate the advantages of the OPTIMADE API
through worked examples on each of the public materials
databases that support the full API specification.},
Doi = {10.1038/s41597-021-00974-z},
Key = {fds358774}
}
@article{fds261047,
Author = {Taylor, RH and Curtarolo, S and Hart, GLW},
Title = {Ordered magnesium-lithium alloys: First-principles
predictions},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {81},
Number = {2},
Publisher = {American Physical Society (APS)},
Year = {2010},
Month = {January},
ISSN = {1098-0121},
url = {http://hdl.handle.net/10161/3361 Duke open
access},
Abstract = {Magnesium-lithium (Mg-Li) alloys are among the lightest
structural materials. Although considerable work has been
done on the Mg-Li system, little is known regarding
potential ordered phases. A first and rapid analysis of the
system with the high-throughput method reveals an unexpected
wealth of potentially stable low-temperature phases.
Subsequent cluster expansions constructed for bcc and hcp
superstructures extend the analysis and verify our
high-throughput results. Of particular interest are those
structures with greater than 13 at.% lithium, as they
exhibit either partial or complete formation as a cubic
structure. Order-disorder transition temperatures are
predicted by Monte Carlo simulations to be in the range
200-500 K. © 2010 The American Physical
Society.},
Doi = {10.1103/PhysRevB.81.024112},
Key = {fds261047}
}
@article{fds261066,
Author = {Jahnátek, M and Levy, O and Hart, GLW and Nelson, LJ and Chepulskii,
RV and Xue, J and Curtarolo, S},
Title = {Ordered phases in ruthenium binary alloys from
high-throughput first-principles calculations},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {84},
Number = {21},
Publisher = {American Physical Society (APS)},
Year = {2011},
Month = {December},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.84.214110},
Abstract = {Despite the increasing importance of ruthenium in numerous
technological applications, e.g., catalysis and electronic
devices, experimental and computational data on its binary
alloys are sparse. In particular, data are scant on those
binary systems believed to be phase-separating. We performed
a comprehensive study of ruthenium binary systems with the
28 transition metals, using high-throughput first-principles
calculations. These computations predict novel unsuspected
compounds in 7 of the 16 binary systems previously believed
to be phase-separating and in two of the three systems
reported with only a high-temperature σ phase. They also
predict a few unreported compounds in five additional
systems and indicate that some reported compounds may
actually be unstable at low temperature. These new compounds
may be useful in the rational design of new Ru-based
catalysts. The following systems are investigated: AgRu -,
AuRu -, CdRu -, CoRu -, CrRu -, CuRu -, FeRu -, HfRu, HgRu
-, IrRu, MnRu, MoRu, NbRu, NiRu -, OsRu, PdRu -, PtRu, ReRu,
RhRu, RuSc, RuTa, RuTc, RuTi, RuV, RuW, RuY, RuZn, and RuZr
(a star denotes systems in which the ab initio method
predicts that no compounds are stable). © 2011 American
Physical Society.},
Doi = {10.1103/PhysRevB.84.214110},
Key = {fds261066}
}
@article{fds261057,
Author = {Levy, O and Jahnátek, M and Chepulskii, RV and Hart, GLW and Curtarolo,
S},
Title = {Ordered structures in rhenium binary alloys from
first-principles calculations.},
Journal = {Journal of the American Chemical Society},
Volume = {133},
Number = {1},
Pages = {158-163},
Year = {2011},
Month = {January},
url = {http://www.ncbi.nlm.nih.gov/pubmed/21142072},
Abstract = {Rhenium is an important alloying agent in catalytic
materials and superalloys, but the experimental and
computational data on its binary alloys are sparse. Only 6
out of 28 Re transition-metal systems are reported as
compound-forming. Fifteen are reported as phase-separating,
and seven have high-temperature disordered σ or χ phases.
Comprehensive high-throughput first-principles calculations
predict stable ordered structures in 20 of those 28 systems.
In the known compound-forming systems, they reproduce all
the known compounds and predict a few unreported ones. These
results indicate the need for an extensive revision of our
current understanding of Re alloys through a combination of
theoretical predictions and experimental validations. The
following systems are investigated: AgRe(★), AuRe(★),
CdRe(★), CoRe, CrRe(★), CuRe(★), FeRe, HfRe,
HgRe(★), IrRe, MnRe, MoRe, NbRe, NiRe, OsRe, PdRe, PtRe,
ReRh, ReRu, ReSc, ReTa, ReTc, ReTi, ReV, ReW(★), ReY,
ReZn(★), and ReZr ((★) = systems in which the ab initio
method predicts that no compounds are stable).},
Doi = {10.1021/ja1091672},
Key = {fds261057}
}
@article{fds261062,
Author = {Shin, H and Karimi, M and Setyawan, W and Curtarolo, S and Diehl,
RD},
Title = {Ordering and growth of Xe films on the 10-fold
quasicrystalline approximant Al13Co4(100)
surface},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {84},
Number = {11},
Publisher = {American Physical Society (APS)},
Year = {2011},
Month = {September},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.84.115454},
Abstract = {Xe adsorption on the (100) surface of the complex alloy Al
13Co4 has been carried out using low-energy electron
diffraction (LEED) and grand canonical Monte Carlo (GCMC)
simulations. This surface is an approximant to the 10-fold
surface of decagonal Al-Ni-Co, on which Xe adsorption has
been studied previously. The adsorption behavior on the
periodic surface is largely similar to that on the
quasicrystal (layer-by-layer growth, hexagonal ordering near
the onset of the second-layer adsorption), but it also has
some differences, such as the complete lack of registry of
the Xe layer with the substrate structure in the hexagonal
phase, and a high sensitivity of the Xe epitaxial direction
to trace impurities. In the simulations, an ordering
transition was observed between the low-density and
high-density monolayer regimes that involves a uniaxial
compression of the monolayer film. © 2011 American Physical
Society.},
Doi = {10.1103/PhysRevB.84.115454},
Key = {fds261062}
}
@article{fds261086,
Author = {Diehl, RD and Setyawan, W and Ferralis, N and Trasca, RA and Cole, MW and Curtarolo, S},
Title = {Ordering of rare gas films on a decagonal Al-Ni-Co
quasicrystal},
Journal = {Philosophical Magazine},
Volume = {87},
Number = {18-21},
Pages = {2973-2980},
Publisher = {Informa UK Limited},
Year = {2007},
Month = {July},
ISSN = {1478-6435},
url = {http://dx.doi.org/10.1080/14786430701370843},
Abstract = {This paper reviews recent progress in the study of rare gas
films on quasicrystalline surfaces. The adsorption of Xe on
the 10-fold surface of decagonal Al-Ni-Co was studied using
low-energy electron diffraction (LEED). The results of these
studies prompted the development of a theoretical model,
which successfully reproduced the thermodynamic parameters
found in the experiment. Grand canonical Monte Carlo (GCMC)
simulations for Xe-produced structures that agreed with the
experimental observations of the adsorption structures and
provided a deeper insight into the nature of the ordering. A
first-order commensurate-incommensurate transition, which
involves a transition from a quasicrystalline five-fold
structure to a periodic hexagonal structure, was discovered
and characterized for the Xe monolayer. The five rotational
domains of the hexagonal structure observed in the LEED
study were shown in the GCMC study to be mediated by
pentagonal defects, which are entropic in nature, and not by
substrate defects. The GCMC study found an absence of any
such transition for Kr, Ar and Ne on the same surface. A
detailed analysis of this transition led to the conclusion
that the formation of the hexagonal layer depends on
matching the gas and substrate characteristic
lengths.},
Doi = {10.1080/14786430701370843},
Key = {fds261086}
}
@booklet{Diehl07,
Author = {Diehl, RD and Setyawan, W and Ferralis, N and Trasca, RA and Cole, MW and Curtarolo, S},
Title = {Ordering of rare gas films on a decagonal Al-Ni-Co
quasicrystal},
Journal = {Philosophical Magazine},
Volume = {87},
Number = {18-21},
Pages = {2973-2980},
Year = {2007},
ISSN = {1478-6435},
Abstract = {This paper reviews recent progress in the study of rare gas
films on quasicrystalline surfaces. The adsorption of Xe on
the 10-fold surface of decagonal Al-Ni-Co was studied using
low-energy electron diffraction (LEED). The results of these
studies prompted the development of a theoretical model,
which successfully reproduced the thermodynamic parameters
found in the experiment. Grand canonical Monte Carlo (GCMC)
simulations for Xe-produced structures that agreed with the
experimental observations of the adsorption structures and
provided a deeper insight into the nature of the ordering. A
first-order commensurate-incommensurate transition, which
involves a transition from a quasicrystalline five-fold
structure to a periodic hexagonal structure, was discovered
and characterized for the Xe monolayer. The five rotational
domains of the hexagonal structure observed in the LEED
study were shown in the GCMC study to be mediated by
pentagonal defects, which are entropic in nature, and not by
substrate defects. The GCMC study found an absence of any
such transition for Kr, Ar and Ne on the same surface. A
detailed analysis of this transition led to the conclusion
that the formation of the hexagonal layer depends on
matching the gas and substrate characteristic
lengths.},
Key = {Diehl07}
}
@article{fds331425,
Author = {Buongiorno Nardelli and M and Cerasoli, FT and Costa, M and Curtarolo,
S and De Gennaro and R and Fornari, M and Liyanage, L and Supka, AR and Wang,
H},
Title = {PAOFLOW: A utility to construct and operate on ab initio
Hamiltonians from the projections of electronic
wavefunctions on atomic orbital bases, including
characterization of topological materials},
Journal = {Computational Materials Science},
Volume = {143},
Pages = {462-472},
Publisher = {Elsevier BV},
Year = {2018},
Month = {February},
url = {http://dx.doi.org/10.1016/j.commatsci.2017.11.034},
Abstract = {PAOFLOW is a utility for the analysis and characterization
of materials properties from the output of electronic
structure calculations. By exploiting an efficient procedure
to project the full plane-wave solution on a reduced space
of atomic orbitals, PAOFLOW facilitates the calculation of a
plethora of quantities such as diffusive, anomalous and spin
Hall conductivities, magnetic and spin circular dichroism,
and Z2 topological invariants and more. The computational
cost associated with post-processing first principles
calculations is negligible. This code, written entirely in
Python under GPL 3.0 or later, opens the way to the
high-throughput computational characterization of materials
at an unprecedented scale.},
Doi = {10.1016/j.commatsci.2017.11.034},
Key = {fds331425}
}
@article{fds347659,
Author = {Lenz, MO and Purcell, TAR and Hicks, D and Curtarolo, S and Scheffler,
M and Carbogno, C},
Title = {Parametrically constrained geometry relaxations for
high-throughput materials science},
Journal = {npj Computational Materials},
Volume = {5},
Number = {1},
Year = {2019},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-019-0254-4},
Abstract = {Reducing parameter spaces via exploiting symmetries has
greatly accelerated and increased the quality of
electronic-structure calculations. Unfortunately, many of
the traditional methods fail when the global crystal
symmetry is broken, even when the distortion is only a
slight perturbation (e.g., Jahn-Teller like distortions).
Here we introduce a flexible and generalizable parametric
relaxation scheme and implement it in the all-electron code
FHI-aims. This approach utilizes parametric constraints to
maintain symmetry at any level. After demonstrating the
method’s ability to relax metastable structures, we
highlight its adaptability and performance over a test set
of 359 materials, across 13 lattice prototypes. Finally we
show how these constraints can reduce the number of steps
needed to relax local lattice distortions by an order of
magnitude. The flexibility of these constraints enables a
significant acceleration of high-throughput searches for
novel materials for numerous applications.},
Doi = {10.1038/s41524-019-0254-4},
Key = {fds347659}
}
@article{fds340779,
Author = {Harrington, TJ and Gild, J and Sarker, P and Toher, C and Rost, CM and Dippo, OF and McElfresh, C and Kaufmann, K and Marin, E and Borowski, L and Hopkins, PE and Luo, J and Curtarolo, S and Brenner, DW and Vecchio,
KS},
Title = {Phase stability and mechanical properties of novel high
entropy transition metal carbides},
Journal = {Acta Materialia},
Volume = {166},
Pages = {271-280},
Publisher = {Elsevier BV},
Year = {2019},
Month = {March},
url = {http://dx.doi.org/10.1016/j.actamat.2018.12.054},
Abstract = {Twelve different equiatomic five-metal carbides of group
IVB, VB, and VIB refractory transition metals are
synthesized via high-energy ball milling and spark plasma
sintering. Implementation of a newly developed ab initio
entropy descriptor aids in selection of candidate
compositions for synthesis of high entropy and entropy
stabilized carbides. Phase formation and composition
uniformity are analyzed via XRD, EDS, S/TEM-EDS, and EXAFS.
Nine of the twelve candidates form true single-phase
materials with the rocksalt (B1) structure when sintered at
2473 K and can therefore be investigated as high entropy
carbides (HECs). The composition (V 0.2 Nb 0.2 Ta 0.2 Mo 0.2
W 0.2 )C is presented as a likely candidate for further
investigation as an entropy stabilized carbide. Seven of the
carbides are examined for mechanical properties via
nanoindentation. The HECs show significantly enhanced
hardness when compared to a rule of mixtures average of the
constituent binary carbides and to the highest hardness of
the binary constituents. The mechanical properties are
correlated to the electronic structure of the solid
solutions, offering a future route to tunability of the
mechanical properties of carbide ceramics via exploration of
a new complex composition space.},
Doi = {10.1016/j.actamat.2018.12.054},
Key = {fds340779}
}
@article{fds362487,
Author = {Kusne, AG and McDannald, A and DeCost, B and Oses, C and Toher, C and Curtarolo, S and Mehta, A and Takeuchi, I},
Title = {Physics in the Machine: Integrating Physical Knowledge in
Autonomous Phase-Mapping},
Journal = {Frontiers in Physics},
Volume = {10},
Year = {2022},
Month = {February},
url = {http://dx.doi.org/10.3389/fphy.2022.815863},
Abstract = {Application of artificial intelligence (AI), and more
specifically machine learning, to the physical sciences has
expanded significantly over the past decades. In particular,
science-informed AI, also known as scientific AI or
inductive bias AI, has grown from a focus on data analysis
to now controlling experiment design, simulation, execution
and analysis in closed-loop autonomous systems. The CAMEO
(closed-loop autonomous materials exploration and
optimization) algorithm employs scientific AI to address two
tasks: learning a material system’s composition-structure
relationship and identifying materials compositions with
optimal functional properties. By integrating these,
accelerated materials screening across compositional phase
diagrams was demonstrated, resulting in the discovery of a
best-in-class phase change memory material. Key to this
success is the ability to guide subsequent measurements to
maximize knowledge of the composition-structure
relationship, or phase map. In this work we investigate the
benefits of incorporating varying levels of prior physical
knowledge into CAMEO’s autonomous phase-mapping. This
includes the use of ab-initio phase boundary data from the
AFLOW repositories, which has been shown to optimize
CAMEO’s search when used as a prior.},
Doi = {10.3389/fphy.2022.815863},
Key = {fds362487}
}
@article{fds367375,
Author = {Calzolari, A and Oses, C and Toher, C and Esters, M and Campilongo, X and Stepanoff, SP and Wolfe, DE and Curtarolo, S},
Title = {Plasmonic high-entropy carbides.},
Journal = {Nature communications},
Volume = {13},
Number = {1},
Pages = {5993},
Year = {2022},
Month = {October},
url = {http://dx.doi.org/10.1038/s41467-022-33497-1},
Abstract = {Discovering multifunctional materials with tunable plasmonic
properties, capable of surviving harsh environments is
critical for advanced optical and telecommunication
applications. We chose high-entropy transition-metal
carbides because of their exceptional thermal, chemical
stability, and mechanical properties. By integrating
computational thermodynamic disorder modeling and
time-dependent density functional theory characterization,
we discovered a crossover energy in the infrared and visible
range, corresponding to a metal-to-dielectric transition,
exploitable for plasmonics. It was also found that the
optical response of high-entropy carbides can be largely
tuned from the near-IR to visible when changing the
transition metal components and their concentration. By
monitoring the electronic structures, we suggest rules for
optimizing optical properties and designing tailored
high-entropy ceramics. Experiments performed on the
archetype carbide HfTa<sub>4</sub>C<sub>5</sub> yielded
plasmonic properties from room temperature to 1500K. Here we
propose plasmonic transition-metal high-entropy carbides as
a class of multifunctional materials. Their combination of
plasmonic activity, high-hardness, and extraordinary thermal
stability will result in yet unexplored applications.},
Doi = {10.1038/s41467-022-33497-1},
Key = {fds367375}
}
@article{7768174,
Author = {Curtarolo, S and Morgan, D and Persson, K and Rodgers, J and Ceder,
G},
Title = {Predicting crystal structures with data mining of quantum
calculations.},
Journal = {Physical review letters},
Volume = {91},
Number = {13},
Pages = {135503},
Year = {2003},
Month = {September},
ISSN = {0031-9007},
url = {http://www.ncbi.nlm.nih.gov/pubmed/14525315},
Keywords = {ab initio calculations;crystal structure;},
Abstract = {Predicting and characterizing the crystal structure of
materials is a key problem in materials research and
development. It is typically addressed with highly accurate
quantum mechanical computations on a small set of candidate
structures, or with empirical rules that have been extracted
from a large amount of experimental information, but have
limited predictive power. In this Letter, we transfer the
concept of heuristic rule extraction to a large library of
ab initio calculated information, and we demonstrate that
this can be developed into a tool for crystal structure
prediction.},
Doi = {10.1103/physrevlett.91.135503},
Key = {7768174}
}
@article{fds346421,
Author = {Avery, P and Wang, X and Oses, C and Gossett, E and Proserpio, DM and Toher, C and Curtarolo, S and Zurek, E},
Title = {Predicting superhard materials via a machine learning
informed evolutionary structure search},
Journal = {npj Computational Materials},
Volume = {5},
Number = {1},
Year = {2019},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-019-0226-8},
Abstract = {The computational prediction of superhard materials would
enable the in silico design of compounds that could be used
in a wide variety of technological applications. Herein,
good agreement was found between experimental Vickers
hardnesses, Hv, of a wide range of materials and those
calculated by three macroscopic hardness models that employ
the shear and/or bulk moduli obtained from: (i) first
principles via AFLOW-AEL (AFLOW Automatic Elastic Library),
and (ii) a machine learning (ML) model trained on materials
within the AFLOW repository. Because HvML values can be
quickly estimated, they can be used in conjunction with an
evolutionary search to predict stable, superhard materials.
This methodology is implemented in the XtalOpt evolutionary
algorithm. Each crystal is minimized to the nearest local
minimum, and its Vickers hardness is computed via a linear
relationship with the shear modulus discovered by Teter.
Both the energy/enthalpy and Hv,TeterML are employed to
determine a structure’s fitness. This implementation is
applied towards the carbon system, and 43 new superhard
phases are found. A topological analysis reveals that phases
estimated to be slightly harder than diamond contain a
substantial fraction of diamond and/or lonsdaleite.},
Doi = {10.1038/s41524-019-0226-8},
Key = {fds346421}
}
@article{8963866,
Author = {Kolmogorov, AN and Curtarolo, S},
Title = {Prediction of different crystal structure phases in metal
borides: A lithium monoboride analog to Mg
B2},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {73},
Number = {18},
Pages = {180501 - 1},
Publisher = {American Physical Society (APS)},
Year = {2006},
Month = {May},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.73.180501},
Keywords = {ab initio calculations;crystal structure;lithium
compounds;superconducting materials;},
Abstract = {Modern compound prediction methods can efficiently screen
large numbers of crystal structure phases and direct the
experimental search for new materials. One of the most
challenging problems in alloy theory is the identification
of stable phases with a never seen prototype; such
predictions do not always follow rational strategies. While
performing ab initio data mining of intermetallic compounds
we made an unexpected discovery: even in such a well-studied
class of systems as metal borides there are previously
unknown layered phases comparable in energy to the existing
ones. With ab initio calculations we show that the new
metal-sandwich (MS) lithium monoboride phases are marginally
stable under ambient conditions but become favored over the
known stoichiometric compounds under moderate pressures. The
MS lithium monoboride exhibits electronic features similar
to those in magnesium diboride and is expected to be a good
superconductor. © 2006 The American Physical
Society.},
Doi = {10.1103/PhysRevB.73.180501},
Key = {8963866}
}
@booklet{Kolmogorov06a,
Author = {A. N. Kolmogorov and S. Curtarolo},
Title = {Prediction of different crystal structure phases in metal
borides: A lithium monoboride analog to MgB2},
Journal = {Physical Review B},
Volume = {73},
Number = {18},
Year = {2006},
Month = {May},
ISSN = {1098-0121},
Abstract = {Modern compound prediction methods can efficiently screen
large numbers of crystal structure phases and direct the
experimental search for new materials. One of the most
challenging problems in alloy theory is the identification
of stable phases with a never seen prototype; such
predictions do not always follow rational strategies. While
performing ab initio data mining of intermetallic compounds
we made an unexpected discovery: even in such a well-studied
class of systems as metal borides there are previously
unknown layered phases comparable in energy to the existing
ones. With ab initio calculations we show that the new
metal-sandwich (MS) lithium monoboride phases are marginally
stable under ambient conditions but become favored over the
known stoichiometric compounds under moderate pressures. The
MS lithium monoboride exhibits electronic features similar
to those in magnesium diboride and is expected to be a good
superconductor.},
Key = {Kolmogorov06a}
}
@article{fds261052,
Author = {Taylor, RH and Curtarolo, S and Hart, GLW},
Title = {Predictions of the Pt(8)Ti phase in unexpected
systems.},
Journal = {Journal of the American Chemical Society},
Volume = {132},
Number = {19},
Pages = {6851-6854},
Year = {2010},
Month = {May},
url = {http://www.ncbi.nlm.nih.gov/pubmed/20420383},
Abstract = {The binary A(8)B phase (prototype Pt(8)Ti) has been
experimentally observed in 11 systems. A high-throughput
search over all the binary transition intermetallics,
however, reveals 59 occurrences of the A(8)B phase:
Au(8)Zn(dagger), Cd(8)Sc(dagger), Cu(8)Ni(dagger),
Cu(8)Zn(dagger), Hg(8)La, Ir(8)Os(dagger), Ir(8)Re,
Ir(8)Ru(dagger), Ir(8)Tc, Ir(8)W(dagger), Nb(8)Os(dagger),
Nb(8)Rh(dagger), Nb(8)Ru(dagger), Nb(8)Ta(dagger), Ni(8)Fe,
Ni(8)Mo(dagger)*, Ni(8)Nb(dagger)*, Ni(8)Ta*, Ni(8)V*,
Ni(8)W, Pd(8)Al(dagger), Pd(8)Fe, Pd(8)Hf, Pd(8)Mn,
Pd(8)Mo*, Pd(8)Nb, Pd(8)Sc, Pd(8)Ta, Pd(8)Ti, Pd(8)V*,
Pd(8)W*, Pd(8)Zn, Pd(8)Zr, Pt(8)Al(dagger), Pt(8)Cr*,
Pt(8)Hf, Pt(8)Mn, Pt(8)Mo, Pt(8)Nb, Pt(8)Rh(dagger),
Pt(8)Sc, Pt(8)Ta, Pt(8)Ti*, Pt(8)V*, Pt(8)W, Pt(8)Zr*,
Rh(8)Mo, Rh(8)W, Ta(8)Pd, Ta(8)Pt, Ta(8)Rh, V(8)Cr(dagger),
V(8)Fe(dagger), V(8)Ir(dagger), V(8)Ni(dagger), V(8)Pd,
V(8)Pt, V(8)Rh, and V(8)Ru(dagger) ((dagger) = metastable, *
= experimentally observed). This is surprising for the
wealth of new occurrences that are predicted, especially in
well-characterized systems (e.g., Cu-Zn). By verifying all
experimental results while offering additional predictions,
our study serves as a striking demonstration of the power of
the high-throughput approach. The practicality of the method
is demonstrated in the Rh-W system. A cluster-expansion-based
Monte Carlo model reveals a relatively high order-disorder
transition temperature.},
Doi = {10.1021/ja101890k},
Key = {fds261052}
}
@article{fds368540,
Author = {Esters, M and Smolyanyuk, A and Oses, C and Hicks, D and Divilov, S and Eckert, H and Campilongo, X and Toher, C and Curtarolo,
S},
Title = {QH-POCC: Taming tiling entropy in thermal expansion
calculations of disordered materials},
Journal = {Acta Materialia},
Volume = {245},
Year = {2023},
Month = {February},
url = {http://dx.doi.org/10.1016/j.actamat.2022.118594},
Abstract = {Disordered materials are attracting considerable attention
because of their enhanced properties compared to their
ordered analogs, making them particularly suitable for
high-temperature applications. The feasibility of
incorporating these materials into new devices depends on a
variety of thermophysical properties. Among them, thermal
expansion is critical to device stability, especially in
multi-component systems. Its calculation, however, is quite
challenging for materials with substitutional disorder,
hindering computational screenings. In this work, we
introduce QH-POCC to leverage the local tile-expansion of
disorder. This method provides an effective partial
partition function to calculate thermomechanical properties
of substitutionally disordered compounds in the
quasi-harmonic approximation. Two systems, AuCu3 and CdMg3,
the latter a candidate for long-period superstructures at
low temperature, are used to validate the methodology by
comparing the calculated values of the coefficient of
thermal expansion and isobaric heat capacity with
experiment, demonstrating that QH-POCC is a promising
approach to study thermomechanical properties of disordered
systems.},
Doi = {10.1016/j.actamat.2022.118594},
Key = {fds368540}
}
@article{fds304046,
Author = {Calandra, M and Kolmogorov, AN and Curtarolo, S},
Title = {Quest for high Tc in layered structures: the case of
LiB},
Year = {2007},
Month = {January},
url = {http://arxiv.org/abs/cond-mat/0701199v1},
Abstract = {Using electronic structure calculation we study the
superconducting properties of the theoretically-devised
superconductor MS1-LiB (LiB). We calculate the
electron-phonon coupling ($\lambda=0.62$) and the phonon
frequency logarithmic average ($<\omega >_{log}=54.6$ meV)
and show that the LiB critical temperature is in the range
of 10-15 K, despite the frozen-phonon deformation potential
being of the same order of MgB$_2$. As a consequence, LiB
captures some of the essential physics of MgB$_2$ but (i)
the electron-phonon coupling due to $\sigma$ states is
smaller and (ii) the precious contribution of the $\pi$
carriers to the critical temperature is lacking. We
investigate the possible change in $T_c$ that can be induced
by doping and pressure and find that these conditions cannot
easily increase $T_c$ in LiB.},
Key = {fds304046}
}
@booklet{Harutyunyan08,
Author = {Harutyunyan, AR and Awasthi, N and Jiang, A and Setyawan, W and Mora, E and Tokune, T and Bolton, K and Curtarolo, S},
Title = {Reduced carbon solubility in Fe nanoclusters and
implications for the growth of single-walled carbon
nanotubes.},
Journal = {Physical review letters},
Volume = {100},
Number = {19},
Pages = {195502},
Year = {2008},
Month = {May},
ISSN = {0031-9007},
url = {http://www.ncbi.nlm.nih.gov/pubmed/18518458},
Abstract = {Fe nanoclusters are becoming the standard catalysts for
growing single-walled carbon nanotubes via chemical vapor
decomposition. Contrary to the Gibbs-Thompson model, we find
that the reduction of the catalyst size requires an increase
of the minimum temperature necessary for the growth. We
address this phenomenon in terms of solubility of C in Fe
nanoclusters and, by using first-principles calculations, we
devise a simple model to predict the behavior of the phases
competing for stability in Fe-C nanoclusters at low
temperature. We show that, as a function of particle size,
there are three scenarios compatible with steady state
growth, limited growth, and no growth of single-walled
carbon nanotubes, corresponding to unaffected, reduced, and
no solubility of C in the particles.},
Doi = {10.1103/physrevlett.100.195502},
Key = {Harutyunyan08}
}
@article{fds299451,
Author = {Agapito, LA and Curtarolo, S and Nardelli, MB},
Title = {Reformulation of DFT + U as a pseudohybrid hubbard density
functional for accelerated materials discovery},
Journal = {Physical Review X},
Volume = {5},
Number = {1},
Publisher = {American Physical Society (APS)},
Year = {2015},
Month = {January},
url = {http://dx.doi.org/10.1103/PhysRevX.5.011006},
Abstract = {The accurate prediction of the electronic properties of
materials at a low computational expense is a necessary
condition for the development of effective high-throughput
quantum-mechanics (HTQM) frameworks for accelerated
materials discovery. HTQM infrastructures rely on the
predictive capability of density functional theory (DFT),
the method of choice for the first-principles study of
materials properties. However, DFT suffers from
approximations that result in a somewhat inaccurate
description of the electronic band structure of
semiconductors and insulators. In this article, we introduce
ACBN0, a pseudohybrid Hubbard density functional that yields
an improved prediction of the band structure of insulators
such as transition-metal oxides, as shown for TiO2, MnO,
NiO, and ZnO, with only a negligible increase in
computational cost.},
Doi = {10.1103/PhysRevX.5.011006},
Key = {fds299451}
}
@article{fds261016,
Author = {Curtarolo, S and Agapito, LA and Buongiorno Nardelli,
M},
Title = {Reformulation of DFT+U as a pseudo-hybrid Hubbard density
functional for accelerated materials discovery},
Journal = {Phys. Rev.},
Volume = {X 5},
Number = {011006},
Year = {2015},
Key = {fds261016}
}
@article{fds261065,
Author = {Chepulskii, RV and Curtarolo, S},
Title = {Revealing low-temperature atomic ordering in bulk Co-Pt with
the high-throughput ab-initio method},
Journal = {Applied Physics Letters},
Volume = {99},
Number = {26},
Pages = {261902-261902},
Publisher = {AIP Publishing},
Year = {2011},
Month = {December},
ISSN = {0003-6951},
url = {http://dx.doi.org/10.1063/1.3671992},
Abstract = {The low-temperature phase diagram of bulk Co-Pt is studied
with a high-throughput ab-initio method. Global, hcp-, and
fcc-restricted convex hulls are constructed to evaluate
stable and metastable phases. It is found that fcc-L1 0 is
energetically degenerate with hcp-B19. Both structures are
unstable with respect to phase decomposition into hcp-D0 19
fcc-β 2 at low temperature. Furthermore, L1 0 is an
adaptive structure on the fcc-restricted convex hull which
relates to the low energies of antiphase boundaries. Fcc-L1
2 is energetically degenerate with fcc-D0 23 for both Co 3Pt
and CoPt 3. L1 2-Co 3Pt and L1 0-CoPt belong to the
fcc-restricted convex hull. They might stabilize above the
Co hcp/fcc transition and remain kinetically frozen below.
L1 2-CoPt 3 is energetically well above the convex hull. Its
experimental observation may result from yet unexplained
finite-temperature effects. © 2011 American Institute of
Physics.},
Doi = {10.1063/1.3671992},
Key = {fds261065}
}
@article{fds366156,
Author = {Kulik, HJ and Hammerschmidt, T and Schmidt, J and Botti, S and Marques,
MAL and Boley, M and Scheffler, M and Todorović, M and Rinke, P and Oses,
C and Smolyanyuk, A and Curtarolo, S and Tkatchenko, A and Bartók, AP and Manzhos, S and Ihara, M and Carrington, T and Behler, J and Isayev, O and Veit, M and Grisafi, A and Nigam, J and Ceriotti, M and Schütt, KT and Westermayr, J and Gastegger, M and Maurer, RJ and Kalita, B and Burke,
K and Nagai, R and Akashi, R and Sugino, O and Hermann, J and Noé, F and Pilati, S and Draxl, C and Kuban, M and Rigamonti, S and Scheidgen, M and Esters, M and Hicks, D and Toher, C and Balachandran, PV and Tamblyn, I and Whitelam, S and Bellinger, C and Ghiringhelli,
LM},
Title = {Roadmap on Machine learning in electronic
structure},
Journal = {Electronic Structure},
Volume = {4},
Number = {2},
Year = {2022},
Month = {June},
url = {http://dx.doi.org/10.1088/2516-1075/ac572f},
Abstract = {In recent years, we have been witnessing a paradigm shift in
computational materials science. In fact, traditional
methods, mostly developed in the second half of the XXth
century, are being complemented, extended, and sometimes
even completely replaced by faster, simpler, and often more
accurate approaches. The new approaches, that we
collectively label by machine learning, have their origins
in the fields of informatics and artificial intelligence,
but are making rapid inroads in all other branches of
science. With this in mind, this Roadmap article, consisting
of multiple contributions from experts across the field,
discusses the use of machine learning in materials science,
and share perspectives on current and future challenges in
problems as diverse as the prediction of materials
properties, the construction of force-fields, the
development of exchange correlation functionals for
density-functional theory, the solution of the many-body
problem, and more. In spite of the already numerous and
exciting success stories, we are just at the beginning of a
long path that will reshape materials science for the many
challenges of the XXIth century.},
Doi = {10.1088/2516-1075/ac572f},
Key = {fds366156}
}
@article{fds261020,
Author = {Yong, J and Jiang, Y and Usanmaz, D and Curtarolo, S and Zhang, X and Li,
L and Pan, X and Shin, J and Takeuchi, I and Greene,
RL},
Title = {Robust topological surface state in Kondo insulator
SmB6 thin films},
Journal = {Applied Physics Letters},
Volume = {105},
Number = {22},
Pages = {222403-222403},
Publisher = {AIP Publishing},
Year = {2014},
Month = {December},
ISSN = {0003-6951},
url = {http://dx.doi.org/10.1063/1.4902865},
Abstract = {Fabrication of smooth thin films of topological insulators
with true insulating bulk are extremely important for
utilizing their novel properties in quantum and spintronic
devices. Here, we report the growth of crystalline thin
films of SmB6, a topological Kondo insulator with true
insulating bulk, by co-sputtering both SmB6 and B targets.
X-ray diffraction, Raman spectroscopy, and transmission
electron microscopy indicate films that are polycrystalline
with a (001) preferred orientation. When cooling down,
resistivity ρ shows an increase around 50K and saturation
below 10K, consistent with the opening of the hybridization
gap and surface dominated transport, respectively. The ratio
ρ2K/ρ300K is only about two, much smaller than that of
bulk, which indicates a much larger surface-to-bulk ratio.
Point contact spectroscopy using a superconductor tip on
SmB6 films shows both a Kondo Fano resonance and Andeev
reflection, indicating an insulating Kondo lattice with
metallic surface states.},
Doi = {10.1063/1.4902865},
Key = {fds261020}
}
@booklet{Calandra07,
Author = {M. Calandra and A. N. Kolmogorov and S. Curtarolo},
Title = {Search for high T-c in layered structures: The case of
LiB},
Journal = {Physical Review B},
Volume = {75},
Number = {14},
Year = {2007},
Month = {April},
ISSN = {1098-0121},
Abstract = {Using electronic structure calculation we study the
superconducting properties of the theoretically devised
superconductor MS1-LiB (LiB). We calculate the
electron-phonon coupling (lambda=0.62) and the phonon
frequency logarithmic average ($<$omega $>$(log)=54.6 meV)
and show that the LiB critical temperature is in the range
of 10-15 K, despite the frozen-phonon deformation potential
being of the same order of MgB2. As a consequence, LiB
captures some of the essential physics of MgB2 but (i) the
electron-phonon coupling due to sigma states is smaller and
(ii) the precious contribution of the pi carriers to the
critical temperature is lacking. We investigate the possible
change in T-c that can be induced by doping and pressure and
find that these conditions cannot easily increase T-c in
LiB.},
Key = {Calandra07}
}
@article{fds261093,
Author = {Calandra, M and Kolmogorov, AN and Curtarolo, S},
Title = {Search for high Tc in layered structures: The case of
LiB},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {75},
Number = {14},
Pages = {144506},
Publisher = {American Physical Society (APS)},
Year = {2007},
Month = {April},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.75.144506},
Abstract = {Using electronic structure calculation we study the
superconducting properties of the theoretically devised
superconductor MS1-LiB (LiB). We calculate the
electron-phonon coupling (λ=0.62) and the phonon frequency
logarithmic average (ω log =54.6 meV) and show that the LiB
critical temperature is in the range of 10-15 K, despite the
frozen-phonon deformation potential being of the same order
of Mg B2. As a consequence, LiB captures some of the
essential physics of Mg B2 but (i) the electron-phonon
coupling due to σ states is smaller and (ii) the precious
contribution of the π carriers to the critical temperature
is lacking. We investigate the possible change in Tc that
can be induced by doping and pressure and find that these
conditions cannot easily increase Tc in LiB. © 2007 The
American Physical Society.},
Doi = {10.1103/PhysRevB.75.144506},
Key = {fds261093}
}
@article{fds359581,
Author = {Esters, M and Oses, C and Hicks, D and Mehl, MJ and Jahnátek, M and Hossain, MD and Maria, J-P and Brenner, DW and Toher, C and Curtarolo,
S},
Title = {Settling the matter of the role of vibrations in the
stability of high-entropy carbides.},
Journal = {Nature communications},
Volume = {12},
Number = {1},
Pages = {5747},
Year = {2021},
Month = {September},
url = {http://dx.doi.org/10.1038/s41467-021-25979-5},
Abstract = {High-entropy ceramics are attracting significant interest
due to their exceptional chemical stability and physical
properties. While configurational entropy descriptors have
been successfully implemented to predict their formation and
even to discover new materials, the contribution of
vibrations to their stability has been contentious. This
work unravels the issue by computationally integrating
disorder parameterization, phonon modeling, and
thermodynamic characterization. Three recently synthesized
carbides are used as a testbed: (HfNbTaTiV)C, (HfNbTaTiW)C,
and (HfNbTaTiZr)C. It is found that vibrational
contributions should not be neglected when precursors or
decomposition products have different nearest-neighbor
environments from the high-entropy carbide.},
Doi = {10.1038/s41467-021-25979-5},
Key = {fds359581}
}
@article{fds372792,
Author = {Ghiringhelli, LM and Baldauf, C and Bereau, T and Brockhauser, S and Carbogno, C and Chamanara, J and Cozzini, S and Curtarolo, S and Draxl,
C and Dwaraknath, S and Fekete, Á and Kermode, J and Koch, CT and Kühbach, M and Ladines, AN and Lambrix, P and Himmer, M-O and Levchenko, SV and Oliveira, M and Michalchuk, A and Miller, RE and Onat,
B and Pavone, P and Pizzi, G and Regler, B and Rignanese, G-M and Schaarschmidt, J and Scheidgen, M and Schneidewind, A and Sheveleva,
T and Su, C and Usvyat, D and Valsson, O and Wöll, C and Scheffler,
M},
Title = {Shared metadata for data-centric materials
science.},
Journal = {Scientific data},
Volume = {10},
Number = {1},
Pages = {626},
Year = {2023},
Month = {September},
url = {http://dx.doi.org/10.1038/s41597-023-02501-8},
Doi = {10.1038/s41597-023-02501-8},
Key = {fds372792}
}
@article{fds341235,
Author = {Ouyang, R and Curtarolo, S and Ahmetcik, E and Scheffler, M and Ghiringhelli, LM},
Title = {SISSO: A compressed-sensing method for identifying the best
low-dimensional descriptor in an immensity of offered
candidates},
Journal = {Physical Review Materials},
Volume = {2},
Number = {8},
Year = {2018},
Month = {August},
url = {http://dx.doi.org/10.1103/PhysRevMaterials.2.083802},
Abstract = {The lack of reliable methods for identifying descriptors -
the sets of parameters capturing the underlying mechanisms
of a material's property - is one of the key factors
hindering efficient materials development. Here, we propose
a systematic approach for discovering descriptors for
materials' properties, within the framework of
compressed-sensing-based dimensionality reduction. The sure
independence screening and sparsifying operator (SISSO)
tackles immense and correlated features spaces, and
converges to the optimal solution from a combination of
features relevant to the materials' property of interest. In
addition, SISSO gives stable results also with small
training sets. The methodology is benchmarked with the
quantitative prediction of the ground-state enthalpies of
octet binary materials (using ab initio data) and applied to
the showcase example of predicting the metal/insulator
classification of binaries (with experimental data).
Accurate, predictive models are found in both cases. For the
metal-insulator classification model, the predictive
capability is tested beyond the training data: It
rediscovers the available pressure-induced
insulator-to-metal transitions and it allows for the
prediction of yet unknown transition candidates, ripe for
experimental validation. As a step forward with respect to
previous model-identification methods, SISSO can become an
effective tool for automatic materials development.},
Doi = {10.1103/PhysRevMaterials.2.083802},
Key = {fds341235}
}
@article{fds261087,
Author = {Duan, H and Ding, F and Rosén, A and Harutyunyan, AR and Curtarolo, S and Bolton, K},
Title = {Size dependent melting mechanisms of iron
nanoclusters},
Journal = {Chemical Physics},
Volume = {333},
Number = {1},
Pages = {57-62},
Publisher = {Elsevier BV},
Year = {2007},
Month = {March},
ISSN = {0301-0104},
url = {http://dx.doi.org/10.1016/j.chemphys.2007.01.005},
Abstract = {Molecular dynamics simulations were used to study the change
in the mechanism of iron cluster melting with increasing
cluster size. Melting of smaller clusters (e.g., Fe55 and
Fe100) occurs over a large temperature interval where the
phase of the cluster repeatedly oscillates between liquid
and solid. In contrast, larger clusters (e.g., Fe300) have
sharper melting points with surface melting preceding bulk
melting. The importance of the simulation time, the force
field and the definition of cluster melting is also
discussed. © 2007 Elsevier B.V. All rights
reserved.},
Doi = {10.1016/j.chemphys.2007.01.005},
Key = {fds261087}
}
@booklet{Duan07a,
Author = {H. M. Duan and F. Ding and A. Rosen and A. R. Harutyunyan and S. Curtarolo and K. Bolton},
Title = {Size dependent melting mechanisms of iron
nanoclusters},
Journal = {Chemical Physics},
Volume = {333},
Number = {1},
Pages = {57 -- 62},
Year = {2007},
Month = {March},
ISSN = {0301-0104},
Abstract = {Molecular dynamics simulations were used to study the change
in the mechanism of iron cluster melting with increasing
cluster size. Melting of smaller clusters (e.g., Fe-55 and
Fe-100) occurs over a large temperature interval where the
phase of the cluster repeatedly oscillates between liquid
and solid. In contrast, larger clusters (e.g., Fe-300) have
sharper melting points with surface melting preceding bulk
melting. The importance of the simulation time, the force
field and the definition of cluster melting is also
discussed. (c) 2007 Elsevier B.V. All rights
reserved.},
Key = {Duan07a}
}
@article{fds373939,
Author = {Zhu, S and Schroers, J and Curtarolo, S and Eckert, H and van de Walle,
A},
Title = {Special glass structures for first principles studies of
bulk metallic glasses},
Journal = {Acta Materialia},
Volume = {262},
Year = {2024},
Month = {January},
url = {http://dx.doi.org/10.1016/j.actamat.2023.119456},
Abstract = {The atomic-level structure of bulk metallic glasses is a key
determinant of their properties. An accurate representation
of amorphous systems in computational studies has
traditionally required large supercells that are
unfortunately computationally demanding to handle using the
most accurate ab initio calculations. To address this, we
propose to specifically design small-cell structures that
best reproduce the local geometric descriptors (e.g.,
pairwise distances or bond angle distributions) of a
large-cell simulation. We rely on molecular dynamics (MD)
driven by empirical potentials to generate the target
descriptors, while we use reverse Monte Carlo (RMC) methods
to optimize the small-cell structure. The latter can then be
used to determine mechanical and electronic properties using
more accurate electronic structure calculations. The method
is implemented in the Metallic Amorphous Structures Toolkit
(MAST) software package.},
Doi = {10.1016/j.actamat.2023.119456},
Key = {fds373939}
}
@article{fds321846,
Author = {Perim, E and Lee, D and Liu, Y and Toher, C and Gong, P and Li, Y and Simmons,
WN and Levy, O and Vlassak, JJ and Schroers, J and Curtarolo,
S},
Title = {Spectral descriptors for bulk metallic glasses based on the
thermodynamics of competing crystalline phases.},
Journal = {Nature communications},
Volume = {7},
Pages = {12315},
Year = {2016},
Month = {August},
url = {http://dx.doi.org/10.1038/ncomms12315},
Abstract = {Metallic glasses attract considerable interest due to their
unique combination of superb properties and processability.
Predicting their formation from known alloy parameters
remains the major hindrance to the discovery of new systems.
Here, we propose a descriptor based on the heuristics that
structural and energetic 'confusion' obstructs crystalline
growth, and demonstrate its validity by experiments on two
well-known glass-forming alloy systems. We then develop a
robust model for predicting glass formation ability based on
the geometrical and energetic features of crystalline phases
calculated ab initio in the AFLOW framework. Our findings
indicate that the formation of metallic glass phases could
be much more common than currently thought, with more than
17% of binary alloy systems potential glass formers. Our
approach pinpoints favourable compositions and demonstrates
that smart descriptors, based solely on alloy properties
available in online repositories, offer the sought-after key
for accelerated discovery of metallic glasses.},
Doi = {10.1038/ncomms12315},
Key = {fds321846}
}
@article{fds352354,
Author = {Wang, H and Gopal, P and Picozzi, S and Curtarolo, S and Buongiorno
Nardelli, M and Sławińska, J},
Title = {Spin Hall effect in prototype Rashba ferroelectrics GeTe and
SnTe},
Journal = {npj Computational Materials},
Volume = {6},
Number = {1},
Year = {2020},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-020-0274-0},
Abstract = {Ferroelectric Rashba semiconductors (FERSCs) have recently
emerged as a promising class of spintronics materials. The
peculiar coupling between spin and polar degrees of freedom
responsible for several exceptional properties, including
ferroelectric switching of Rashba spin texture, suggests
that the electron’s spin could be controlled by using only
electric fields. In this regard, recent experimental studies
revealing charge-to-spin interconversion phenomena in two
prototypical FERSCs, GeTe and SnTe, appear extremely
relevant. Here, by employing density functional theory
calculations, we investigate spin Hall effect (SHE) in these
materials and show that it can be large either in
ferroelectric or paraelectric structure. We further explore
the compatibility between doping required for the practical
realization of SHE in semiconductors and polar distortions
which determine Rashba-related phenomena in FERSCs, but
which could be suppressed by free charge carriers. Based on
the analysis of the lone pairs which drive ferroelectricity
in these materials, we have found that the polar
displacements in GeTe can be sustained up to a critical hole
concentration of over ~1021/cm3, while the tiny distortions
in SnTe vanish at a minimal level of doping. Finally, we
have estimated spin Hall angles for doped structures and
demonstrated that the spin Hall effect could be indeed
achieved in a polar phase. We believe that the confirmation
of spin Hall effect, Rashba spin textures and
ferroelectricity coexisting in one material will be helpful
for design of novel all-in-one spintronics devices operating
without magnetic fields.},
Doi = {10.1038/s41524-020-0274-0},
Key = {fds352354}
}
@article{fds335881,
Author = {Usanmaz, D and Nath, P and Toher, C and Plata, JJ and Friedrich, R and Fornari, M and Buongiorno Nardelli and M and Curtarolo,
S},
Title = {Spinodal Superlattices of Topological Insulators},
Journal = {Chemistry of Materials},
Volume = {30},
Number = {7},
Pages = {2331-2340},
Publisher = {American Chemical Society (ACS)},
Year = {2018},
Month = {April},
url = {http://dx.doi.org/10.1021/acs.chemmater.7b05299},
Abstract = {Spinodal decomposition is proposed for stabilizing
self-assembled interfaces between topological insulators
(TIs) by combining layers of iso-structural and iso-valent
TlBiX2 (X = S, Se, Te) materials. The composition range for
gapless states is addressed concurrently to the study of
thermodynamically driven boundaries. By tailoring
composition, the TlBiS2-TlBiTe2 system might produce both
spinodal superlattices and two-dimensional eutectic
microstructures, either concurrently or separately. The
dimensions and topological nature of the metallic channels
are determined by following the spatial distribution of the
charge density and the spin-texture. The results validate
the proof of concept for obtaining spontaneously forming
two-dimensional TI-conducting channels embedded into
three-dimensional insulating environments without any vacuum
interfaces. Since spinodal decomposition is a controllable
kinetic phenomenon, its leverage could become the
long-sought enabler for effective TI technological
deployment.},
Doi = {10.1021/acs.chemmater.7b05299},
Key = {fds335881}
}
@article{fds261051,
Author = {Levy, O and Hart, GLW and Curtarolo, S},
Title = {Structure maps for hcp metals from first-principles
calculations},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {81},
Number = {17},
Publisher = {American Physical Society (APS)},
Year = {2010},
Month = {May},
ISSN = {1098-0121},
url = {http://hdl.handle.net/10161/3334 Duke open
access},
Abstract = {The ability to predict the existence and crystal type of
ordered structures of materials from their components is a
major challenge of current materials research. Empirical
methods use experimental data to construct structure maps
and make predictions based on clustering of simple physical
parameters. Their usefulness depends on the availability of
reliable data over the entire parameter space. Recent
development of high-throughput methods opens the possibility
to enhance these empirical structure maps by ab initio
calculations in regions of the parameter space where the
experimental evidence is lacking or not well characterized.
In this paper we construct enhanced maps for the binary
alloys of hcp metals, where the experimental data leaves
large regions of poorly characterized systems believed to be
phase separating. In these enhanced maps, the clusters of
noncompound-forming systems are much smaller than indicated
by the empirical results alone. © 2010 The American
Physical Society.},
Doi = {10.1103/PhysRevB.81.174106},
Key = {fds261051}
}
@booklet{Setyawan09,
Author = {Setyawan, W and Diehl, RD and Curtarolo, S},
Title = {Structures and topological transitions of hydrocarbon films
on quasicrystalline surfaces.},
Journal = {Physical review letters},
Volume = {102},
Number = {5},
Pages = {055501},
Year = {2009},
Month = {February},
ISSN = {0031-9007},
url = {http://www.ncbi.nlm.nih.gov/pubmed/19257517},
Abstract = {Lubricants can affect quasicrystalline coating surfaces by
modifying the commensurability of the interfaces. We report
results of the first computer simulation studies of
physically adsorbed hydrocarbons on a quasicrystalline
surface: methane, propane, and benzene on decagonal
Al-Ni-Co. The grand canonical Monte Carlo method is
employed, using novel embedded-atom method potentials
generated from ab initio calculations, and standard
hydrocarbon interactions. The resulting adsorption isotherms
and calculated structures show the films' evolution from
submonolayer to condensation. We discover the presence and
absence of the fivefold to sixfold topological transition,
for benzene and methane, respectively, in agreement with a
previously formulated phenomenological rule based on
adsorbate-substrate size mismatch.},
Doi = {10.1103/physrevlett.102.055501},
Key = {Setyawan09}
}
@article{fds261043,
Author = {Li, HI and Pussi, K and Hanna, KJ and Wang, L-L and Johnson, DD and Cheng,
H-P and Shin, H and Curtarolo, S and Moritz, W and Smerdon, JA and McGrath,
R and Diehl, RD},
Title = {Surface geometry of C(60) on Ag(111).},
Journal = {Physical review letters},
Volume = {103},
Number = {5},
Pages = {056101},
Year = {2009},
Month = {July},
ISSN = {0031-9007},
url = {http://www.ncbi.nlm.nih.gov/pubmed/19792515},
Abstract = {The geometry of adsorbed C(60) influences its collective
properties. We report the first dynamical low-energy
electron diffraction study to determine the geometry of a
C(60) monolayer, Ag(111)-(2 square root of 3 x 2 square root
of 3) 30 degrees -C(60), and related density functional
theory calculations. The stable monolayer has C(60)
molecules in vacancies that result from the displacement of
surface atoms. C(60) bonds with hexagons down, with their
mirror planes parallel to that of the substrate. The results
indicate that vacancy structures are the rule rather than
the exception for C(60) monolayers on close-packed metal
surfaces.},
Doi = {10.1103/physrevlett.103.056101},
Key = {fds261043}
}
@article{fds261048,
Author = {Chepulskii, RV and Butler, WH and van de Walle, A and Curtarolo,
S},
Title = {Surface segregation in nanoparticles from first principles:
The case of FePt},
Journal = {Scripta Materialia},
Volume = {62},
Number = {4},
Pages = {179-182},
Publisher = {Elsevier BV},
Year = {2010},
Month = {February},
ISSN = {1359-6462},
url = {http://dx.doi.org/10.1016/j.scriptamat.2009.10.019},
Abstract = {FePt nanoparticles are known to exhibit reduced L10 order
with decreasing particle size. The phenomenon is addressed
by investigating the thermodynamic driving forces for
surface segregation using a local (inhomogeneous) cluster
expansion fit to ab initio data. Subsequent Monte Carlo
simulations reveal that first surface layer Pt segregation
is compensated by Pt depletion in the second subsurface
layer. This indicates that the core's ordered state is not
affected by surface thermodynamics as much as previously
thought.},
Doi = {10.1016/j.scriptamat.2009.10.019},
Key = {fds261048}
}
@article{fds330854,
Author = {Lee, S and Wang, H and Gopal, P and Shin, J and Jaim, HMI and Zhang, X and Jeong, SY and Usanmaz, D and Curtarolo, S and Fornari, M and Buongiorno
Nardelli, M and Takeuchi, I},
Title = {Systematic Band Gap Tuning of BaSnO3 via Chemical
Substitutions: The Role of Clustering in Mixed-Valence
Perovskites},
Journal = {Chemistry of Materials},
Volume = {29},
Number = {21},
Pages = {9378-9385},
Publisher = {American Chemical Society (ACS)},
Year = {2017},
Month = {November},
url = {http://dx.doi.org/10.1021/acs.chemmater.7b03381},
Abstract = {By combining high-throughput experiments and
first-principles calculations based on the DFT-ACBN0
approach, we have investigated the energy band gap of Sr-,
Pb-, and Bi-substituted BaSnO3 over wide concentration
ranges. We show that the band gap energy can be tuned from 3
to 4 eV by chemical substitution. Our work indicates the
importance of considering the mixed-valence nature and
clustering effects upon substitution of BaSnO3 with Pb and
Bi. Starting from the band gap of ?3.4 eV for pure BaSnO3,
we find that Pb substitution changes the gap in a
nonmonotonic fashion, reducing it by as much as 0.3 eV. Bi
substitution provides a monotonic reduction but introduces
electronic states into the energy gap due to Bi clustering.
Our findings provide new insight into the ubiquitous
phenomena of chemical substitutions in perovskite
semiconductors with mixed-valence cations that underpin
their physical properties.},
Doi = {10.1021/acs.chemmater.7b03381},
Key = {fds330854}
}
@article{fds339757,
Author = {Alberi, K and Nardelli, MB and Zakutayev, A and Mitas, L and Curtarolo,
S and Jain, A and Fornari, M and Marzari, N and Takeuchi, I and Green, ML and Kanatzidis, M and Toney, MF and Butenko, S and Meredig, B and Lany, S and Kattner, U and Davydov, A and Toberer, ES and Stevanovic, V and Walsh,
A and Park, NG and Aspuru-Guzik, A and Tabor, DP and Nelson, J and Murphy,
J and Setlur, A and Gregoire, J and Li, H and Xiao, R and Ludwig, A and Martin, LW and Rappe, AM and Wei, SH and Perkins,
J},
Title = {The 2019 materials by design roadmap},
Journal = {Journal of Physics D: Applied Physics},
Volume = {52},
Number = {1},
Pages = {013001-013001},
Publisher = {IOP Publishing},
Year = {2019},
Month = {January},
url = {http://dx.doi.org/10.1088/1361-6463/aad926},
Abstract = {Advances in renewable and sustainable energy technologies
critically depend on our ability to design and realize
materials with optimal properties. Materials discovery and
design efforts ideally involve close coupling between
materials prediction, synthesis and characterization. The
increased use of computational tools, the generation of
materials databases, and advances in experimental methods
have substantially accelerated these activities. It is
therefore an opportune time to consider future prospects for
materials by design approaches. The purpose of this Roadmap
is to present an overview of the current state of
computational materials prediction, synthesis and
characterization approaches, materials design needs for
various technologies, and future challenges and
opportunities that must be addressed. The various
perspectives cover topics on computational techniques,
validation, materials databases, materials informatics,
high-throughput combinatorial methods, advanced
characterization approaches, and materials design issues in
thermoelectrics, photovoltaics, solid state lighting,
catalysts, batteries, metal alloys, complex oxides and
transparent conducting materials. It is our hope that this
Roadmap will guide researchers and funding agencies in
identifying new prospects for materials design.},
Doi = {10.1088/1361-6463/aad926},
Key = {fds339757}
}
@article{fds326619,
Author = {Mehl, MJ and Hicks, D and Toher, C and Levy, O and Hanson, RM and Hart, G and Curtarolo, S},
Title = {The AFLOW Library of Crystallographic Prototypes: Part
1},
Journal = {Computational Materials Science},
Volume = {136},
Pages = {S1-S828},
Publisher = {Elsevier BV},
Year = {2017},
Month = {August},
url = {http://dx.doi.org/10.1016/j.commatsci.2017.01.017},
Abstract = {An easily available resource of common crystal structures is
essential for researchers, teachers, and students. For many
years this was provided by the U.S. Naval Research
Laboratory's Crystal Lattice Structures web page, which
contained nearly 300 crystal structures, including a
majority of those which were given Strukturbericht
designations. This article presents the updated version of
the database, now including 288 standardized structures in
92 space groups. Similar to what was available on the web
page before, we present a complete description of each
structure, including the formulas for the primitive vectors,
all of the basis vectors, and the AFLOW commands to generate
the standardized cells. We also present a brief discussion
of crystal systems, space groups, primitive and conventional
lattices, Wyckoff positions, Pearson symbols and
Strukturbericht designations. The web version of this
database is located at http://aflow.org/CrystalDatabase.},
Doi = {10.1016/j.commatsci.2017.01.017},
Key = {fds326619}
}
@article{fds343401,
Author = {Hicks, D and Mehl, MJ and Gossett, E and Toher, C and Levy, O and Hanson,
RM and Hart, G and Curtarolo, S},
Title = {The AFLOW Library of Crystallographic Prototypes: Part
2},
Journal = {Computational Materials Science},
Volume = {161},
Pages = {S1-S1011},
Year = {2019},
Month = {April},
url = {http://dx.doi.org/10.1016/j.commatsci.2018.10.043},
Abstract = {Materials discovery via high-throughput methods relies on
the availability of structural prototypes, which are
generally decorated with varying combinations of elements to
produce potential new materials. To facilitate the automatic
generation of these materials, we developed The AFLOW
Library of Crystallographic Prototypes — a collection of
crystal prototypes that can be rapidly decorated using the
AFLOW software. Part 2 of this work introduces an additional
302 crystal structure prototypes, including at least one
from each of the 138 space groups not included in Part 1.
Combined with Part 1, the entire library consists of 590
unique crystallographic prototypes covering all 230 space
groups. We also present discussions of enantiomorphic space
groups, Wigner-Seitz cells, the two-dimensional plane
groups, and the various different space group notations used
throughout crystallography. All structures — from both
Part 1 and Part 2 — are listed in the web version of the
library available at http://www.aflow.org/CrystalDatabase.},
Doi = {10.1016/j.commatsci.2018.10.043},
Key = {fds343401}
}
@article{fds376125,
Author = {Hicks, D and Mehl, MJ and Esters, M and Oses, C and Levy, O and Hart, GLW and Toher, C and Curtarolo, S},
Title = {The AFLOW Library of Crystallographic Prototypes: Part
3},
Journal = {Computational Materials Science},
Volume = {199},
Year = {2021},
Month = {November},
url = {http://dx.doi.org/10.1016/j.commatsci.2021.110450},
Abstract = {The AFLOW Library of Crystallographic Prototypes has been
extended to include a total of 1,100 common crystal
structural prototypes (510 new ones with Part 3), comprising
all of the inorganic crystal structures defined in the
seven-volume Strukturbericht series published in Germany
from 1937 through 1943. We cover a history of the
Strukturbericht designation system, the evolution of the
system over time, and the first comprehensive index of
inorganic Strukturbericht designations ever
published.},
Doi = {10.1016/j.commatsci.2021.110450},
Key = {fds376125}
}
@article{fds261013,
Author = {Calderon, CE and Plata, JJ and Toher, C and Oses, C and Levy, O and Fornari, M and Natan, A and Mehl, MJ and Hart, G and Buongiorno
Nardelli, M and Curtarolo, S},
Title = {The AFLOW standard for high-throughput materials science
calculations},
Journal = {Computational Materials Science},
Volume = {108},
Pages = {233-238},
Publisher = {Elsevier BV},
Year = {2015},
Month = {October},
ISSN = {0927-0256},
url = {http://dx.doi.org/10.1016/j.commatsci.2015.07.019},
Abstract = {Abstract The Automatic-Flow (AFLOW) standard for the
high-throughput construction of materials science electronic
structure databases is described. Electronic structure
calculations of solid state materials depend on a large
number of parameters which must be understood by
researchers, and must be reported by originators to ensure
reproducibility and enable collaborative database expansion.
We therefore describe standard parameter values for k-point
grid density, basis set plane wave kinetic energy cut-off,
exchange-correlation functionals, pseudopotentials, DFT+U
parameters, and convergence criteria used in AFLOW
calculations.},
Doi = {10.1016/j.commatsci.2015.07.019},
Key = {fds261013}
}
@article{fds328926,
Author = {Barzilai, S and Toher, C and Curtarolo, S and Levy,
O},
Title = {The effect of lattice stability determination on the
computational phase diagrams of intermetallic
alloys},
Journal = {Journal of Alloys and Compounds},
Volume = {728},
Pages = {314-321},
Publisher = {Elsevier BV},
Year = {2017},
Month = {January},
url = {http://dx.doi.org/10.1016/j.jallcom.2017.08.263},
Abstract = {The evaluation of lattice stabilities of unstable elemental
phases is a long-standing problem in the computational
assessment of phase diagrams. Here we tackle this problem by
explicitly calculating phase diagrams of intermetallic
systems where its effect should be most conspicuous, binary
systems of titanium with bcc transition metals. Two types of
phase diagrams are constructed: one based on the lattice
stabilities extracted from empirical data, and the other
using the lattice stabilities computed from first
principles. It is shown that the phase diagrams obtained
using the empirical values contain clear contradictions with
the experimental phase diagrams at the well known limits of
low or high temperatures. Realistic phase diagrams, with a
good agreement with the experimental observations, are
achieved only when the computed lattice stability values are
used. At intermediate temperatures, the computed phase
diagrams resolve the controversy regarding the shape of the
solvus in these systems, predicting a complex structure with
a eutectoid transition and a miscibility gap between two bcc
phases.},
Doi = {10.1016/j.jallcom.2017.08.263},
Key = {fds328926}
}
@article{fds261036,
Author = {Curtarolo, S and Hart, GLW and Nardelli, MB and Mingo, N and Sanvito, S and Levy, O},
Title = {The high-throughput highway to computational materials
design.},
Journal = {Nature materials},
Volume = {12},
Number = {3},
Pages = {191-201},
Year = {2013},
Month = {March},
ISSN = {1476-1122},
url = {http://www.ncbi.nlm.nih.gov/pubmed/23422720},
Abstract = {High-throughput computational materials design is an
emerging area of materials science. By combining advanced
thermodynamic and electronic-structure methods with
intelligent data mining and database construction, and
exploiting the power of current supercomputer architectures,
scientists generate, manage and analyse enormous data
repositories for the discovery of novel materials. In this
Review we provide a current snapshot of this rapidly
evolving field, and highlight the challenges and
opportunities that lie ahead.},
Doi = {10.1038/nmat3568},
Key = {fds261036}
}
@article{fds364072,
Author = {Wang, X and Proserpio, DM and Oses, C and Toher, C and Curtarolo, S and Zurek, E},
Title = {The Microscopic Diamond Anvil Cell: Stabilization of
Superhard, Superconducting Carbon Allotropes at Ambient
Pressure.},
Journal = {Angewandte Chemie (International ed. in English)},
Volume = {61},
Number = {32},
Pages = {e202205129},
Year = {2022},
Month = {August},
url = {http://dx.doi.org/10.1002/anie.202205129},
Abstract = {A metallic, covalently bonded carbon allotrope is predicted
via first principles calculations. It is composed of an
sp<sup>3</sup> carbon framework that acts as a diamond anvil
cell by constraining the distance between parallel
cis-polyacetylene chains. The distance between these
sp<sup>2</sup> carbon atoms renders the phase metallic, and
yields two well-nested nearly parallel bands that cross the
Fermi level. Calculations show this phase is a conventional
superconductor, with the motions of the sp<sup>2</sup>
carbons being key contributors to the electron-phonon
coupling. The sp<sup>3</sup> carbon atoms impart superior
mechanical properties, with a predicted Vickers hardness of
48 GPa. This phase, metastable at ambient conditions,
could be made by on-surface polymerization of graphene
nanoribbons, followed by pressurization of the resulting 2D
sheets. A family of multifunctional materials with tunable
superconducting and mechanical properties could be derived
from this phase by varying the sp<sup>2</sup> versus
sp<sup>3</sup> carbon content, and by doping.},
Doi = {10.1002/anie.202205129},
Key = {fds364072}
}
@article{fds261046,
Author = {Levy, O and Chepulskii, RV and Hart, GLW and Curtarolo,
S},
Title = {The new face of rhodium alloys: revealing ordered structures
from first principles.},
Journal = {Journal of the American Chemical Society},
Volume = {132},
Number = {2},
Pages = {833-837},
Year = {2010},
Month = {January},
url = {http://www.ncbi.nlm.nih.gov/pubmed/20030385},
Abstract = {The experimental and computational data on rhodium binary
alloys is sparse despite its importance in numerous
applications, especially as an alloying agent in catalytic
materials. Half of the Rh-transition metal systems (14 out
of 28) are reported to be phase separating or are lacking
experimental data. Comprehensive high-throughput
first-principles calculations predict stable ordered
structures in 9 of those 14 binary systems. They also
predict a few unreported compounds in the known
compound-forming systems. These results indicate the need
for an extensive revision of our current understanding of Rh
alloys through a combination of theoretical predictions and
experimental validations.},
Doi = {10.1021/ja908879y},
Key = {fds261046}
}
@article{06059675108,
Author = {Diehl, RD and Ferralis, N and Pussi, K and Cole, MW and Setyawan, W and Curtarolo, S},
Title = {The ordering of a Xe monolayer on quasicrystalline
Al-Ni-Co},
Journal = {Philosophical Magazine},
Volume = {86},
Number = {6-8},
Pages = {863-868},
Publisher = {Informa UK Limited},
Year = {2006},
Month = {February},
ISSN = {1478-6435},
url = {http://dx.doi.org/10.1080/14786430500227970},
Keywords = {Xenon;Aluminum;Nickel;Cobalt;Crystalline materials;Monte
Carlo methods;Computer simulation;},
Abstract = {The ordering of physically adsorbed gases on
quasicrystalline surfaces exemplifies the effects of
competing interactions. In this study, grand canonical Monte
Carlo simulations were performed to complement experimental
measurements of the ordering of Xe adsorbed on the tenfold
surface of decagonal Al-Ni-Co. The simulations employed a
semi-empirical gas-surface interaction, based on
conventional combining rules, and the Lennard-Jones Xe-Xe
interaction. The simulation results are consistent with the
experiment and provide a new insight into the ordering
behavior. The film initially has a fivefold quasicrystalline
symmetry, but it evolves into a close-packed structure
during adsorption of the second layer. The presence of
symmetry defects in the sixfold structure creates domains of
Xe having different (but equivalent) rotational epitaxy,
suggesting that even in the absence of substrate defects,
the annealed film has the five different rotational
alignments observed in the experimental studies.},
Doi = {10.1080/14786430500227970},
Key = {06059675108}
}
@booklet{Diehl06,
Author = {R. D. Diehl and N. Ferralis and K. Pussi and M. W. Cole and W. Setyawan and S. Curtarolo},
Title = {The ordering of a Xe monolayer on quasicrystalline
Al-Ni-Co},
Journal = {Philosophical Magazine},
Volume = {86},
Number = {6-8},
Pages = {863 -- 868},
Year = {2006},
ISSN = {1478-6435},
Abstract = {The ordering of physically adsorbed gases on
quasicrystalline surfaces exemplifies the effects of
competing interactions. In this study, grand canonical Monte
Carlo simulations were performed to complement experimental
measurements of the ordering of Xe adsorbed on the tenfold
surface of decagonal Al-Ni-Co. The simulations employed a
semi-empirical gas-surface interaction, based on
conventional combining rules, and the Lennard-Jones Xe-Xe
interaction. The simulation results are consistent with the
experiment and provide a new insight into the ordering
behavior. The film initially has a fivefold quasicrystalline
symmetry, but it evolves into a close-packed structure
during adsorption of the second layer. The presence of
symmetry defects in the sixfold structure creates domains of
Xe having different ( but equivalent) rotational epitaxy,
suggesting that even in the absence of substrate defects,
the annealed film has the five different rotational
alignments observed in the experimental studies.},
Key = {Diehl06}
}
@article{fds261090,
Author = {Harutyunyan, AR and Awasthi, N and Mora, E and Tokune, T and Jiang, A and Setyawan, W and Bolton, K and Curtarolo, S},
Title = {The role of carbon solubility in Fe nano-clusters and
implications on the growth of single-walled carbon
nanotubes},
Journal = {Phys. Rev. Letters},
Year = {2007},
Key = {fds261090}
}
@article{fds338633,
Author = {Lederer, Y and Toher, C and Vecchio, KS and Curtarolo,
S},
Title = {The search for high entropy alloys: A high-throughput
ab-initio approach},
Journal = {Acta Materialia},
Volume = {159},
Pages = {364-383},
Publisher = {Elsevier BV},
Year = {2018},
Month = {October},
url = {http://dx.doi.org/10.1016/j.actamat.2018.07.042},
Abstract = {While the ongoing search to discover new high-entropy
systems is slowly expanding beyond metals, a rational and
effective method for predicting “in silico” the solid
solution forming ability of multi-component systems remains
yet to be developed. In this article, we propose a novel
high-throughput approach, called “LTVC” for estimating
the transition temperature of a solid solution: ab-initio
energies are incorporated into a mean field statistical
mechanical model where an order parameter follows the
evolution of disorder. The LTVC method is corroborated by
Monte Carlo simulations and the results from the current
most reliable data for binary, ternary, quaternary and
quinary systems (96.6%; 90.7%; 100% and 100%, of correct
solid solution predictions, respectively). By scanning
through the many thousands of systems available in the AFLOW
consortium repository, it is possible to predict a plethora
of previously unknown potential quaternary and quinary solid
solutions for future experimental validation.},
Doi = {10.1016/j.actamat.2018.07.042},
Key = {fds338633}
}
@article{fds332956,
Author = {Hever, A and Oses, C and Curtarolo, S and Levy, O and Natan,
A},
Title = {The Structure and Composition Statistics of 6A Binary and
Ternary Crystalline Materials.},
Journal = {Inorganic chemistry},
Volume = {57},
Number = {2},
Pages = {653-667},
Year = {2018},
Month = {January},
url = {http://dx.doi.org/10.1021/acs.inorgchem.7b02462},
Abstract = {The fundamental principles underlying the arrangement of
elements into solid compounds with an enormous variety of
crystal structures are still largely unknown. This study
presents a general overview of the structure types appearing
in an important subset of the solid compounds, i.e., binary
and ternary compounds of the 6A column oxides, sulfides and
selenides. It contains an analysis of these compounds,
including the prevalence of various structure types, their
symmetry properties, compositions, stoichiometries and unit
cell sizes. It is found that these compound families include
preferred stoichiometries and structure types that may
reflect both their specific chemistry and research bias in
the available empirical data. Identification of
nonoverlapping gaps and missing stoichiometries in these
structure populations may be used as guidance in the search
for new materials.},
Doi = {10.1021/acs.inorgchem.7b02462},
Key = {fds332956}
}
@article{fds354546,
Author = {Hong, QJ and Schroers, J and Hofmann, D and Curtarolo, S and Asta, M and van de Walle, A},
Title = {Theoretical prediction of high melting temperature for a
Mo–Ru–Ta–W HCP multiprincipal element
alloy},
Journal = {npj Computational Materials},
Volume = {7},
Number = {1},
Year = {2021},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-020-00473-6},
Abstract = {While rhenium is an ideal material for rapid thermal cycling
applications under high temperatures, such as rocket engine
nozzles, its high cost limits its widespread use and prompts
an exploration of viable cost-effective substitutes. In
prior work, we identified a promising pool of candidate
substitute alloys consisting of Mo, Ru, Ta, and W. In this
work we demonstrate, based on density functional theory
melting temperature calculations, that one of the
candidates, Mo0.292Ru0.555Ta0.031W0.122, exhibits a high
melting temperature (around 2626 K), thus supporting its use
in high-temperature applications.},
Doi = {10.1038/s41524-020-00473-6},
Key = {fds354546}
}
@booklet{Kolmogorov06,
Author = {A. N. Kolmogorov and S. Curtarolo},
Title = {Theoretical study of metal borides stability},
Journal = {Physical Review B},
Volume = {74},
Number = {22},
Year = {2006},
Month = {December},
ISSN = {1098-0121},
Abstract = {We have recently identified metal-sandwich (MS) crystal
structures and shown with ab initio calculations that the MS
lithium monoboride phases are favored over the known
stoichiometric ones under hydrostatic pressure [Phys. Rev. B
73, 180501(R) (2006)]. According to previous studies
synthesized lithium monoboride (LiBy) tends to be boron
deficient (y=0.8-1.0), however, the mechanism leading to
this phenomenon is not fully understood. We use a simple
model to simulate this compound with ab initio methods and
discover that the boron-deficient lithium monoboride is a
remarkable adaptive binary alloy: it has virtually no energy
barriers to change its composition post synthesis within a
small but finite range of y at zero temperature. Having
demonstrated that the model well explains the experimentally
observed off-stoichiometry, we next compare the LiBy and
MS-LiB phases and find that the latter have lower formation
enthalpy under high pressures. We also systematically
investigate the stability of MS phases for a large class of
metal borides. Our results suggest that MS noble-metal
borides are less unstable than the corresponding AlB2-type
phases but not stable enough to form under equilibrium
conditions.},
Key = {Kolmogorov06}
}
@article{9282868,
Author = {Kolmogorov, AN and Curtarolo, S},
Title = {Theoretical study of metal borides stability},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {74},
Number = {22},
Pages = {224507 - 1},
Publisher = {American Physical Society (APS)},
Year = {2006},
Month = {December},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.74.224507},
Keywords = {ab initio calculations;crystal structure;enthalpy;lithium
compounds;stoichiometry;},
Abstract = {We have recently identified metal-sandwich (MS) crystal
structures and shown with ab initio calculations that the MS
lithium monoboride phases are favored over the known
stoichiometric ones under hydrostatic pressure. According to
previous studies synthesized lithium monoboride (Li By)
tends to be boron deficient (y=0.8-1.0), however, the
mechanism leading to this phenomenon is not fully
understood. We use a simple model to simulate this compound
with ab initio methods and discover that the boron-deficient
lithium monoboride is a remarkable adaptive binary alloy: it
has virtually no energy barriers to change its composition
post synthesis within a small but finite range of y at zero
temperature. Having demonstrated that the model well
explains the experimentally observed off-stoichiometry, we
next compare the Li By and MS-LiB phases and find that the
latter have lower formation enthalpy under high pressures.
We also systematically investigate the stability of MS
phases for a large class of metal borides. Our results
suggest that MS noble-metal borides are less unstable than
the corresponding Al B2 -type phases but not stable enough
to form under equilibrium conditions. © 2006 The American
Physical Society.},
Doi = {10.1103/PhysRevB.74.224507},
Key = {9282868}
}
@article{fds261092,
Author = {Jiang, A and Awasthi, N and Kolmogorov, AN and Setyawan, W and Börjesson, A and Bolton, K and Harutyunyan, AR and Curtarolo,
S},
Title = {Theoretical study of the thermal behavior of free and
alumina-supported Fe-C nanoparticles},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {75},
Number = {20},
Pages = {205426},
Publisher = {American Physical Society (APS)},
Year = {2007},
Month = {May},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.75.205426},
Abstract = {The thermal behavior of free and alumina-supported
iron-carbon nanoparticles is investigated via
molecular-dynamics simulations, in which the effect of the
substrate is treated with a simple Morse potential fitted to
ab initio data. We observe that the presence of the
substrate raises the melting temperature of medium and large
Fe1-x Cx nanoparticles (x=0-0.16, N=80-1000, nonmagic
numbers) by 40-60 K; it also plays an important role in
defining the ground state of smaller Fe nanoparticles
(N=50-80). The main focus of our study is the investigation
of Fe-C phase diagrams as a function of the nanoparticle
size. We find that as the cluster size decreases in the
1.1-1.6-nm -diameter range, the eutectic point shifts
significantly not only toward lower temperatures, as
expected from the Gibbs-Thomson law, but also toward lower
concentrations of C. The strong dependence of the maximum C
solubility on the Fe-C cluster size may have important
implications for the catalytic growth of carbon nanotubes by
chemical-vapor deposition. © 2007 The American Physical
Society.},
Doi = {10.1103/PhysRevB.75.205426},
Key = {fds261092}
}
@booklet{Jiang07,
Author = {A. Q. Jiang and N. Awasthi and A. N. Kolmogorov and W.
Setyawan and A. Borjesson and K. Bolton and A. R.
Harutyunyan and S. Curtarolo},
Title = {Theoretical study of the thermal behavior of free and
alumina-supported Fe-C nanoparticles},
Journal = {Physical Review B},
Volume = {75},
Number = {20},
Year = {2007},
Month = {May},
ISSN = {1098-0121},
Abstract = {The thermal behavior of free and alumina-supported
iron-carbon nanoparticles is investigated via
molecular-dynamics simulations, in which the effect of the
substrate is treated with a simple Morse potential fitted to
ab initio data. We observe that the presence of the
substrate raises the melting temperature of medium and large
Fe1-xCx nanoparticles (x=0-0.16, N=80-1000, nonmagic
numbers) by 40-60 K; it also plays an important role in
defining the ground state of smaller Fe nanoparticles
(N=50-80). The main focus of our study is the investigation
of Fe-C phase diagrams as a function of the nanoparticle
size. We find that as the cluster size decreases in the
1.1-1.6-nm-diameter range, the eutectic point shifts
significantly not only toward lower temperatures, as
expected from the Gibbs-Thomson law, but also toward lower
concentrations of C. The strong dependence of the maximum C
solubility on the Fe-C cluster size may have important
implications for the catalytic growth of carbon nanotubes by
chemical-vapor deposition.},
Key = {Jiang07}
}
@article{fds375966,
Author = {Smith, SM and Fahrenholtz, WG and Hilmas, GE and Curtarolo,
S},
Title = {Thermodynamic analysis of metal segregation in dual phase
high entropy ceramics},
Journal = {Journal of Materiomics},
Year = {2024},
Month = {January},
url = {http://dx.doi.org/10.1016/j.jmat.2023.12.007},
Abstract = {Equilibrium Gibbs' free energy calculations were used to
determine metal segregation trends between boride and
carbide solid solutions containing two metals that are
relevant to dual phase high entropy ceramics. The model
predicted that Ti had the strongest tendency to segregate to
the boride phase followed by Zr, Nb, Mo, V, Hf, and Ta,
which matches experimental results of measured compositions.
The ratio of a metal in the carbide phase to the content of
the same metal in the corresponding metal boride had a
linear trend with the change in standard Gibbs' free energy
of reaction for a metal carbide reacting with B4C to produce
its corresponding metal boride and carbon. The proposed
model was used to predict the changes in standard Gibbs'
free energy for CrC→CrB2 to be −260 kJ and WC→WB2 to
be 148 kJ, which indicates that Cr has the strongest
segregation to the boride and W has the strongest
segregation to the carbide. The proposed model can be used
to estimate the segregation of metals in dual phase high
entropy boride-carbide ceramics of any boride/carbide ratio
or metal content.},
Doi = {10.1016/j.jmat.2023.12.007},
Key = {fds375966}
}
@booklet{Kolmogorov08,
Author = {Kolmogorov, AN and Calandra, M and Curtarolo, S},
Title = {Thermodynamic stabilities of ternary metal borides: An ab
initio guide for synthesizing layered superconductors},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {78},
Number = {9},
Publisher = {American Physical Society (APS)},
Year = {2008},
Month = {September},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.78.094520},
Abstract = {Density-functional theory calculations have been used to
identify stable layered Li-M-B crystal structure phases
derived from a recently proposed binary metal-sandwich (MS)
lithium monoboride superconductor. We show that the MS
lithium monoboride gains in stability when alloyed with
electron-rich metal diborides; the resulting ordered Li2
(1-x) Mx B 2 ternary phases may form under normal synthesis
conditions in a wide concentration range of x for a number
of group-III-V metals M. In an effort to preselect compounds
with the strongest electron-phonon coupling we examine the
softening of the in-plane boron phonon mode at Γ in a large
class of metal borides. Our results reveal interesting
general trends for the frequency of the in-plane boron
phonon modes as a function of the boron-boron bond length
and the valence of the metal. One of the candidates with a
promise to be an MgB 2-type superconductor, Li2 AlB4, has
been examined in more detail: According to our ab initio
calculations of the phonon dispersion and the
electron-phonon coupling λ, the compound should have a
critical temperature of ∼4 K. © 2008 The American
Physical Society.},
Doi = {10.1103/PhysRevB.78.094520},
Key = {Kolmogorov08}
}
@article{fds299454,
Author = {Curtaroloa, S and Awasthia, N and Setyawana, W and Lia, N and Jianga, A and Tan, TY and Morab, E and Boltonc, K and Harutyunyanb,
AR},
Title = {Thermodynamics of carbon in iron nanoparticles at low
temperature: Reduced solubility and size-induced nucleation
of cementite},
Journal = {Physics Procedia},
Volume = {6},
Pages = {16-26},
Publisher = {Elsevier BV},
Year = {2010},
Month = {January},
ISSN = {1875-3884},
url = {http://dx.doi.org/10.1016/j.phpro.2010.09.023},
Abstract = {In this manuscript we present the thermodynamics of
iron-carbon nano particles at low temperature. By combining
classical molecular dynamics simulations, ab initio
calculations, finite temperature thermodynamics modeling,
and the "size/pressure approximation", we address
carbon-induced fluidization, size-induced eutectic point
shift, and reduced solubility at the nanoscale. The results
are used to describe, as functions of particle size, three
scenarios in the catalytic chemical vapor deposition growth
of single single-walled carbon nanotubes, corresponding to
steady state-, limited- and no-growth. © 2010 Published by
Elsevier Ltd.},
Doi = {10.1016/j.phpro.2010.09.023},
Key = {fds299454}
}
@article{fds347358,
Author = {Siloi, I and Gopal, P and Curtarolo, S and Nardelli, MB and Vaqueiro, P and Fornari, M},
Title = {Thermoelectric Properties of Minerals with the Mawsonite
Structure},
Journal = {ACS Applied Energy Materials},
Volume = {2},
Number = {11},
Pages = {8068-8078},
Year = {2019},
Month = {November},
url = {http://dx.doi.org/10.1021/acsaem.9b01564},
Abstract = {Synthetic copper sulfides have emerged as promising nontoxic
and low-cost materials for thermoelectric power generation
in low-grade waste heat recovery systems. Similarly to
tetrahedrite and colusite, mawsonite Cu6Fe2SnS8 exhibits a
modified corner sharing Cu-S tetrahedral network which
usually leads to p-type character and low thermal
conductivity. In order to explore the applicative potential
of mawsonite, we studied the band structure, the phonon
dispersions, the electronic and transport coefficients, as
well as the effect of isovalent substitutions of Fe, Sn, and
S. The combined analysis of electronic and vibrational
properties highlights the role of the weakly bonded copper
component in achieving a very low thermal conductivity. We
also demonstrate that the Cu-S bond builds a 2D conductive
network where the contribution from other elements is
negligible. Magnetic calculations point to an
antiferromagnetic ground state substantially affected by the
covalency of the bonds with the conductive plane. The
chemical substitution of Fe with Ni leads to nonmagnetic
metals whereas Cu6Fe2SnSe8, Cu6Fe2PbS8, and Cu6Fe2GeX8 with
X = S, Se, and Te are semiconductors.},
Doi = {10.1021/acsaem.9b01564},
Key = {fds347358}
}
@booklet{Ke09,
Author = {Ke, S-H and Yang, W and Curtarolo, S and Baranger,
HU},
Title = {Thermopower of molecular junctions: an ab initio
study.},
Journal = {Nano letters},
Volume = {9},
Number = {3},
Pages = {1011-1014},
Year = {2009},
Month = {March},
ISSN = {1530-6984},
url = {http://www.ncbi.nlm.nih.gov/pubmed/19203208},
Abstract = {Molecular nanojunctions may support efficient thermoelectric
conversion through enhanced thermopower. Recently, this
quantity has been measured for several conjugated molecular
nanojunctions with gold electrodes. Considering the wide
variety of possible metal/molecule systems-almost none of
which have been studied-it seems highly desirable to be able
to calculate the thermopower of junctions with reasonable
accuracy and high efficiency. To address this task, we
demonstrate an effective approach based on the single
particle green function (SPGF) method combined with density
functional theory (DFT) using B3LYP and PBE0 energy
functionals. Systematic good agreement between theory and
experiment is obtained; indeed, much better agreement is
found here than for comparable calculations of the
conductance.},
Doi = {10.1021/nl8031229},
Key = {Ke09}
}
@article{00045110483,
Author = {Curtarolo, S and Stan, G and Bojan, MJ and Cole, MW and Steele,
WA},
Title = {Threshold criterion for wetting at the triple
point},
Journal = {Physical review. E, Statistical physics, plasmas, fluids,
and related interdisciplinary topics},
Volume = {61},
Number = {2},
Pages = {1670-1675},
Year = {2000},
Month = {February},
ISSN = {1063-651X},
url = {http://www.ncbi.nlm.nih.gov/pubmed/11046451},
Abstract = {Grand canonical simulations are used to calculate adsorption
isotherms of various classical gases on alkali metal and Mg
surfaces. Ab initio adsorption potentials and Lennard-Jones
gas-gas interactions are used. Depending on the system, the
resulting behavior can be nonwetting for all temperatures
studied, complete wetting, or (in the intermediate case)
exhibit a wetting transition. An unusual variety of wetting
transitions at the triple point is found in the case of a
specific adsorption potential of intermediate strength. The
general threshold for wetting near the triple point is found
to be close to that predicted with a heuristic model of
Cheng et al. This same conclusion was drawn in a recent
experimental and simulation study of Ar on CO2 by Mistura et
al. These results imply that a dimensionless wetting
parameter w is useful for predicting whether wetting
behavior is present at and above the triple temperature. The
nonwetting/wetting crossover value found here is w
approximately 3.3.},
Doi = {10.1103/physreve.61.1670},
Key = {00045110483}
}
@article{fds359052,
Author = {Mehl, MJ and Ronquillo, M and Hicks, D and Esters, M and Oses, C and Friedrich, R and Smolyanyuk, A and Gossett, E and Finkenstadt, D and Curtarolo, S},
Title = {Tin-pest problem as a test of density functionals using
high-throughput calculations},
Journal = {Physical Review Materials},
Volume = {5},
Number = {8},
Year = {2021},
Month = {August},
url = {http://dx.doi.org/10.1103/PhysRevMaterials.5.083608},
Abstract = {At ambient pressure tin transforms from its ground state,
the semimetal α-Sn (diamond structure), to metallic β-Sn
at 13°C (286 K). There may be a further transition to a
simple hexagonal phase, γ-Sn, above 450 K. These relatively
low transition temperatures are due to the small energy
differences between the structures, ≈20 meV/atom between
α- and β-Sn, which makes tin an exceptionally sensitive
test of the accuracy of density functionals and
computational methods used in calculating electronic and
vibrational energy, including zero-point energy. Here we use
the high-throughput automatic-flow (AFLOW) method to study
the energetics of tin in multiple structures using a variety
of density functionals and examine the vibrational
contributions to the free energy with the AFLOW Automatic
Phonon Library (APL). We look at the successes and
deficiencies of each functional. We also discuss the
necessity of testing high-throughput calculations for
convergence of systems with small energy
differences.},
Doi = {10.1103/PhysRevMaterials.5.083608},
Key = {fds359052}
}
@article{fds362947,
Author = {Supka, A and Mecholsky, NA and Buongiorno Nardelli and M and Curtarolo,
S and Fornari, M},
Title = {Two-Layer High-Throughput: Effective Mass Calculations
Including Warping},
Journal = {Engineering},
Volume = {10},
Pages = {74-80},
Year = {2022},
Month = {March},
url = {http://dx.doi.org/10.1016/j.eng.2021.03.031},
Abstract = {In this paper, we perform two-layer high-throughput
calculations. In the first layer, which involves changing
the crystal structure and/or chemical composition, we
analyze selected III–V semiconductors, filled and unfilled
skutterudites, as well as rock salt and layered
chalcogenides. The second layer searches the full Brillouin
zone (BZ) for critical points within 1.5 eV (1 eV = 1.602176
× 10−19 J) of the Fermi level and characterizes those
points by computing the effective masses. We introduce
several methods to compute the effective masses from first
principles and compare them to each other. Our approach also
includes the calculation of the density-of-states effective
masses for warped critical points, where traditional
approaches fail to give consistent results due to an
underlying non-analytic behavior of the critical point. We
demonstrate the need to consider the band structure in its
full complexity and the value of complementary approaches to
compute the effective masses. We also provide computational
evidence that warping occurs only in the presence of
degeneracies.},
Doi = {10.1016/j.eng.2021.03.031},
Key = {fds362947}
}
@article{fds349195,
Author = {Sławińska, J and Cerasoli, FT and Gopal, P and Costa, M and Curtarolo,
S and Buongiorno Nardelli and M},
Title = {Ultrathin SnTe films as a route towards all-in-one
spintronics devices},
Journal = {2D Materials},
Volume = {7},
Number = {2},
Year = {2020},
Month = {January},
url = {http://dx.doi.org/10.1088/2053-1583/ab6f7a},
Abstract = {Spin transistors based on a semiconducting channel attached
to ferromagnetic electrodes suffer from fast spin decay and
extremely low spin injection/detection efficiencies. Here,
we propose an alternative all-in-one spin device whose
operation principle relies on electric manipulation of the
spin lifetime in two-dimensional (2D) SnTe, in which the
sizable spin Hall effect eliminates the need for using
ferromagnets. In particular, we explore the persistent spin
texture (PST) intrinsically present in the ferroelectric
phase which protects the spin from decoherence and supports
extraordinarily long spin lifetime. Our first-principles
calculations followed by symmetry arguments revealed that
such a spin wave mode can be externally detuned by
perpendicular electric field, leading to spin randomization
and decrease in spin lifetime. We further extend our
analysis to ultrathin SnTe films and confirm the emergence
of PST as well as a moderate enhancement of intrinsic spin
Hall conductivity. The recent room-temperature observation
of the ferroelectric phase in 2D-SnTe suggests that novel
all-electric spintronics devices are within
reach.},
Doi = {10.1088/2053-1583/ab6f7a},
Key = {fds349195}
}
@article{fds344873,
Author = {Toher, C and Oses, C and Hicks, D and Curtarolo, S},
Title = {Unavoidable disorder and entropy in multi-component
systems},
Journal = {npj Computational Materials},
Volume = {5},
Number = {1},
Year = {2019},
Month = {December},
url = {http://dx.doi.org/10.1038/s41524-019-0206-z},
Abstract = {The need for improved functionalities is driving the search
for more complicated multi-component materials. Despite the
factorially increasing composition space, ordered compounds
with four or more species are rare. Here, we unveil the
competition between the gain in enthalpy and entropy with
increasing number of species by statistical analysis of the
AFLOW data repositories. A threshold in the number of
species is found where entropy gain exceeds enthalpy gain.
Beyond that, enthalpy can be neglected, and
disorder—complete or partial—is unavoidable.},
Doi = {10.1038/s41524-019-0206-z},
Key = {fds344873}
}
@article{fds261049,
Author = {Levy, O and Hart, GLW and Curtarolo, S},
Title = {Uncovering compounds by synergy of cluster expansion and
high-throughput methods.},
Journal = {Journal of the American Chemical Society},
Volume = {132},
Number = {13},
Pages = {4830-4833},
Year = {2010},
Month = {April},
url = {http://www.ncbi.nlm.nih.gov/pubmed/20218599},
Abstract = {Predicting from first-principles calculations whether mixed
metallic elements phase-separate or form ordered structures
is a major challenge of current materials research. It can
be partially addressed in cases where experiments suggest
the underlying lattice is conserved, using cluster expansion
(CE) and a variety of exhaustive evaluation or genetic
search algorithms. Evolutionary algorithms have been
recently introduced to search for stable off-lattice
structures at fixed mixture compositions. The general
off-lattice problem is still unsolved. We present an
integrated approach of CE and high-throughput ab initio
calculations (HT) applicable to the full range of
compositions in binary systems where the constituent
elements or the intermediate ordered structures have
different lattice types. The HT method replaces the search
algorithms by direct calculation of a moderate number of
naturally occurring prototypes representing all crystal
systems and guides CE calculations of derivative structures.
This synergy achieves the precision of the CE and the
guiding strengths of the HT. Its application to poorly
characterized binary Hf systems, believed to be
phase-separating, defines three classes of alloys where CE
and HT complement each other to uncover new ordered
structures.},
Doi = {10.1021/ja9105623},
Key = {fds261049}
}
@article{fds326784,
Author = {Isayev, O and Oses, C and Toher, C and Gossett, E and Curtarolo, S and Tropsha, A},
Title = {Universal fragment descriptors for predicting properties of
inorganic crystals.},
Journal = {Nature communications},
Volume = {8},
Pages = {15679},
Year = {2017},
Month = {June},
url = {http://dx.doi.org/10.1038/ncomms15679},
Abstract = {Although historically materials discovery has been driven by
a laborious trial-and-error process, knowledge-driven
materials design can now be enabled by the rational
combination of Machine Learning methods and materials
databases. Here, data from the AFLOW repository for ab
initio calculations is combined with Quantitative Materials
Structure-Property Relationship models to predict important
properties: metal/insulator classification, band gap energy,
bulk/shear moduli, Debye temperature and heat capacities.
The prediction's accuracy compares well with the quality of
the training data for virtually any stoichiometric inorganic
crystalline material, reciprocating the available
thermomechanical experimental data. The universality of the
approach is attributed to the construction of the
descriptors: Property-Labelled Materials Fragments. The
representations require only minimal structural input
allowing straightforward implementations of simple heuristic
design rules.},
Doi = {10.1038/ncomms15679},
Key = {fds326784}
}
@article{6768652,
Author = {Stan, G and Bojan, MJ},
Title = {Uptake of gases in bundles of carbon nanotubes},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {62},
Number = {3},
Pages = {2173-2180},
Publisher = {American Physical Society (APS)},
Year = {2000},
Month = {January},
ISSN = {0163-1829},
url = {http://dx.doi.org/10.1103/PhysRevB.62.2173},
Keywords = {absorption;adsorption;carbon nanotubes;},
Abstract = {Model calculations are presented that predict whether or not
an arbitrary gas experiences significant absorption within
carbon nanotubes and/or bundles of nanotubes. The potentials
used in these calculations assume a conventional form, based
on a sum of two-body interactions with individual carbon
atoms; the latter employ energy and distance parameters that
are derived from empirical combining rules. The results
confirm intuitive expectation that small atoms and molecules
are absorbed within both the interstitial channels and the
tubes, while large atoms and molecules are absorbed almost
exclusively within the tubes. © 2000 The American Physical
Society.},
Doi = {10.1103/PhysRevB.62.2173},
Key = {6768652}
}
@article{8963901,
Author = {Pussi, K and Ferralis, N and Mihalkovic, M and Widom, M and Curtarolo,
S and Gierer, M and Jenks, CJ and Canfield, P and Fisher, IR and Diehl,
RD},
Title = {Use of periodic approximants in a dynamical LEED study of
the quasicrystalline tenfold surface of decagonal
Al-Ni-Co},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {73},
Number = {18},
Pages = {184203 - 1},
Publisher = {American Physical Society (APS)},
Year = {2006},
Month = {May},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.73.184203},
Keywords = {aluminium alloys;cobalt alloys;low energy electron
diffraction;nickel alloys;quasicrystals;surface
structure;},
Abstract = {The determination of quasicrystal (QC) surface structures is
a challenge to current surface structure techniques.
Low-energy electron diffraction (LEED) is the primary
technique for the determination of periodic surface
structures, but application of dynamical LEED to
quasicrystals requires the use of many approximations. In
this study, two different approaches were used to apply
dynamical LEED to the structure of the tenfold surface of
decagonal Al73 Ni10 Co17. One method (method 1) involves the
use of a quasicrystalline model along with approximations
that average over the composition and local geometries. The
other method (method 2) uses periodic models that
approximate the actual local QC structure (approximants) in
more exact, atomistic calculations. Although the results
using the two methods were consistent, the results of the
approximant analysis (method 2) suggested a different way to
apply the approximations in method 1, resulting in a better
fit between experimental and calculated beams. Thus,
periodic approximant structure models can provide a simpler
and more efficient method for the determination of local
geometries in QC surfaces, and may also facilitate analyses
using quasicrystal models. © 2006 The American Physical
Society.},
Doi = {10.1103/PhysRevB.73.184203},
Key = {8963901}
}
@booklet{Pussi06,
Author = {K. Pussi and N. Ferralis and M. Mihalkovic and M. Widom and S. Curtarolo and M. Gierer and C. J. Jenks and P. Canfield and I. R. Fisher and R. D. Diehl},
Title = {Use of periodic approximants in a dynamical LEED study of
the quasicrystalline tenfold surface of decagonal
Al-Ni-Co},
Journal = {Physical Review B},
Volume = {73},
Number = {18},
Year = {2006},
Month = {May},
ISSN = {1098-0121},
Abstract = {The determination of quasicrystal (QC) surface structures is
a challenge to current surface structure techniques.
Low-energy electron diffraction (LEED) is the primary
technique for the determination of periodic surface
structures, but application of dynamical LEED to
quasicrystals requires the use of many approximations. In
this study, two different approaches were used to apply
dynamical LEED to the structure of the tenfold surface of
decagonal Al73Ni10Co17. One method (method 1) involves the
use of a quasicrystalline model along with approximations
that average over the composition and local geometries. The
other method (method 2) uses periodic models that
approximate the actual local QC structure (approximants) in
more exact, atomistic calculations. Although the results
using the two methods were consistent, the results of the
approximant analysis (method 2) suggested a different way to
apply the approximations in method 1, resulting in a better
fit between experimental and calculated beams. Thus,
periodic approximant structure models can provide a simpler
and more efficient method for the determination of local
geometries in QC surfaces, and may also facilitate analyses
using quasicrystal models.},
Key = {Pussi06}
}
@article{fds339758,
Author = {Legrain, F and van Roekeghem, A and Curtarolo, S and Carrete, J and Madsen, GKH and Mingo, N},
Title = {Vibrational Properties of Metastable Polymorph Structures by
Machine Learning.},
Journal = {Journal of chemical information and modeling},
Volume = {58},
Number = {12},
Pages = {2460-2466},
Year = {2018},
Month = {December},
url = {http://dx.doi.org/10.1021/acs.jcim.8b00279},
Abstract = {Despite vibrational properties being critical for the ab
initio prediction of finite-temperature stability as well as
thermal conductivity and other transport properties of
solids, their inclusion in ab initio materials repositories
has been hindered by expensive computational requirements.
Here we tackle the challenge, by showing that a good
estimation of force constants and vibrational properties can
be quickly achieved from the knowledge of atomic equilibrium
positions using machine learning. A random-forest algorithm
trained on 121 different mechanically stable structures of
KZnF<sub>3</sub> reaches a mean absolute error of 0.17
eV/Å<sup>2</sup> for the interatomic force constants, and
it is less expensive than training the complete force field
for such compounds. The predicted force constants are then
used to estimate phonon spectral features, heat capacities,
vibrational entropies, and vibrational free energies, which
compare well with the ab initio ones. The approach can be
used for the rapid estimation of stability at finite
temperatures.},
Doi = {10.1021/acs.jcim.8b00279},
Key = {fds339758}
}
@article{fds349343,
Author = {Calzolari, A and Pavan, B and Curtarolo, S and Buongiorno Nardelli,
M and Fornari, M},
Title = {Vibrational spectral fingerprinting for chemical recognition
of biominerals.},
Journal = {Chemphyschem : a European journal of chemical physics and
physical chemistry},
Volume = {21},
Number = {8},
Pages = {770-778},
Year = {2020},
Month = {April},
url = {http://dx.doi.org/10.1002/cphc.202000016},
Abstract = {Pathologies associated with calcified tissue, such as
osteoporosis, demand in vivo and/or in situ
spectroscopic analysis to assess the role of chemical
substitutions in the inorganic component. High energy X-ray
or NMR spectroscopies are impractical or damaging in
biomedical conditions. Low energy spectroscopies, such as IR
and Raman techniques, are often the best alternative. In
apatite biominerals, the vibrational signatures of the
phosphate group are generally used as fingerprint of the
materials although they provide only limited information.
Here, we have used first principles calculations to unravel
the complexity of the complete vibrational spectra of
apatites. We determined the spectroscopic features of all
the phonon modes of fluoroapatite, hydroxy-apatite, and
carbonated fluoroapatite beyond the analysis of the
phosphate groups, focusing on the effect of local
corrections induced by the crystalline environment and the
specific mineral composition. This provides a clear and
unique reference to discriminate structural and chemical
variations in biominerals, opening the way to a widespread
application of non-invasive spectroscopies for in vivo
diagnostics, and biomedical analysis.},
Doi = {10.1002/cphc.202000016},
Key = {fds349343}
}
@article{fds261053,
Author = {Cervantes-Sodi, F and McNicholas, TP and Simmons, JG and Liu, J and Csányi, G and Ferrari, AC and Curtarolo, S},
Title = {Viscous state effect on the activity of Fe
nanocatalysts.},
Journal = {ACS nano},
Volume = {4},
Number = {11},
Pages = {6950-6956},
Year = {2010},
Month = {November},
url = {http://www.ncbi.nlm.nih.gov/pubmed/20964288},
Abstract = {Many applications of nanotubes and nanowires require
controlled bottom-up engineering of these nanostructures. In
catalytic chemical vapor deposition, the thermo-kinetic
state of the nanocatalysts near the melting point is one of
the factors ruling the morphology of the grown structures.
We present theoretical and experimental evidence of a
viscous state for nanoparticles near their melting point.
The state exists over a temperature range scaling inversely
with the catalyst size, resulting in enhanced self-diffusion
and fluidity across the solid-liquid transformation. The
overall effect of this phenomenon on the growth of nanotubes
is that, for a given temperature, smaller nanoparticles have
a larger reaction rate than larger catalysts.},
Doi = {10.1021/nn101883s},
Key = {fds261053}
}
@article{8741712,
Author = {Curtarolo, S and Cole, MW and Diehl, RD},
Title = {Wetting transition behavior of Xe on Cs and
Cs/graphite},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {70},
Number = {11},
Pages = {115403-1-115403-5},
Publisher = {American Physical Society (APS)},
Year = {2004},
Month = {January},
url = {http://dx.doi.org/10.1103/PhysRevB.70.115403},
Keywords = {adsorption;caesium;critical points;graphite;Monte Carlo
methods;surface phase transformations;wetting;xenon;},
Abstract = {Calculations are presented of the adsorption behavior of Xe
films on two different surfaces. One is bulk Cs metal; the
other is a graphite surface, covered by a monolayer of Cs.
With data obtained from grand canonical Monte Carlo
simulations, it is found that a Xe wetting transition occurs
on the Cs monolayer within the temperature interval 190 to
200 K. On the Cs metal surface, negligible adsorption occurs
over the full temperature range of the simulations, which
come close to the critical temperature. Experimental testing
of these predictions is proposed.},
Doi = {10.1103/PhysRevB.70.115403},
Key = {8741712}
}
@article{99034612937,
Author = {Bojan, MJ and Stan, G and Curtarolo, S and Steele, WA and Cole,
MW},
Title = {Wetting transitions of Ne},
Journal = {Physical Review E - Statistical Physics, Plasmas, Fluids,
and Related Interdisciplinary Topics},
Volume = {59},
Number = {1},
Pages = {864-873},
Year = {1999},
Month = {January},
url = {http://arxiv.org/abs/cond-mat/9808181v1},
Abstract = {We report studies of the wetting behavior of Ne on very
weakly attractive surfaces, carried out with the grand
canonical Monte Carlo method. The Ne-Ne interaction was
taken to be of Lennard-Jones form, while the Ne-surface
interaction was derived from an ab initio calculation of
Chizmeshya et al. [J. Low Temp. Phys. 110, 677 (1998)].
Nonwetting behavior was found for Li, Rb, and Cs in the
temperature regime explored (i.e., [Formula Presented]
Drying behavior was manifested in a depleted fluid density
near the Cs surface. In contrast, for the case of Mg (a more
attractive potential) a prewetting transition was found near
[Formula Presented] This temperature was found to shift
slightly when a corrugated potential was used instead of a
uniform potential. The isotherm shape and the density
profiles did not differ qualitatively between these cases.
© 1999 The American Physical Society.},
Doi = {10.1103/PhysRevE.59.864},
Key = {99034612937}
}
@article{9139415,
Author = {Setyawan, W and Ferralis, N and Diehl, RD and Cole, MW and Curtarolo,
S},
Title = {Xe films on a decagonal Al-Ni-Co quasicrystalline
surface},
Journal = {Physical Review B - Condensed Matter and Materials
Physics},
Volume = {74},
Number = {12},
Pages = {125425 - 1},
Publisher = {American Physical Society (APS)},
Year = {2006},
Month = {October},
ISSN = {1098-0121},
url = {http://dx.doi.org/10.1103/PhysRevB.74.125425},
Keywords = {adsorption;aluminium alloys;cobalt alloys;ground states;heat
of adsorption;low energy electron diffraction;Monte Carlo
methods;nickel alloys;quasicrystals;thin
films;xenon;},
Abstract = {The grand canonical Monte Carlo method is employed to study
the adsorption of Xe on a quasicrystalline Al-Ni-Co surface.
The calculation uses a semiempirical gas-surface
interaction, based on conventional combining rules and the
usual Lennard-Jones Xe-Xe interaction. The resulting
adsorption isotherms and calculated structures are
consistent with the results of low energy electron
diffraction experimental data. In this paper we focus on
five features not discussed earlier: the range of the
average density of the adsorbate, the order of the
transition, the orientational degeneracy of the ground
state, the isosteric heat of adsorption of the system, and
the effect of the vertical cell dimension. © 2006 The
American Physical Society.},
Doi = {10.1103/PhysRevB.74.125425},
Key = {9139415}
}
@booklet{Setyawan06,
Author = {W. Setyawan and N. Ferralis and R. D. Diehl and M. W. Cole and S. Curtarolo},
Title = {Xe films on a decagonal Al-Ni-Co quasicrystalline
surface},
Journal = {Physical Review B},
Volume = {74},
Number = {12},
Year = {2006},
Month = {September},
ISSN = {1098-0121},
Abstract = {The grand canonical Monte Carlo method is employed to study
the adsorption of Xe on a quasicrystalline Al-Ni-Co surface.
The calculation uses a semiempirical gas-surface
interaction, based on conventional combining rules and the
usual Lennard-Jones Xe-Xe interaction. The resulting
adsorption isotherms and calculated structures are
consistent with the results of low energy electron
diffraction experimental data. In this paper we focus on
five features not discussed earlier [Phys. Rev. Lett. 95,
136104 (2005)]: the range of the average density of the
adsorbate, the order of the transition, the orientational
degeneracy of the ground state, the isosteric heat of
adsorption of the system, and the effect of the vertical
cell dimension.},
Key = {Setyawan06}
}
@article{fds340482,
Author = {Avery, P and Toher, C and Curtarolo, S and Zurek,
E},
Title = {XTALOPT Version r12: An open-source evolutionary algorithm
for crystal structure prediction},
Journal = {Computer Physics Communications},
Volume = {237},
Pages = {274-275},
Publisher = {Elsevier BV},
Year = {2019},
Month = {April},
url = {http://dx.doi.org/10.1016/j.cpc.2018.11.016},
Abstract = {Version 12 of XTALOPT, an evolutionary algorithm for crystal
structure prediction, is now available for download from the
CPC program library or the XTALOPT website,
http://xtalopt.github.io. The new version includes: a method
for calculating hardness using a machine learning algorithm
within AFLOW-ML (Automatic FLOW for Materials Discovery —
Machine Learning), the ability to predict hard materials, a
generic optimizer (which allows the user to employ many
optimizers that were previously not supported), and the
ability to generate simulated XRD (X-ray diffraction)
patterns. New version program summary: Program Title:
XTALOPT Program Files doi: http://dx.doi.org/10.17632/jt5pvnnm39.3
Licensing provisions: 3-Clause BSD [1] Programming language:
C++ External routines/libraries: QT [2], QWT [3], AVOGADRO2
[4,5] (optional), LIBSSH [6], OPEN BABEL [7,8] (separate
executable), OBJCRYST++ [9,10] (separate executable),
AFLOW-ML [11,12] (through network), and an external program
for optimizing the geometries of extended systems.
Subprograms used: PUGIXML [13], SPGLIB [14], XTALCOMP [15],
RANDSPG [16]. Nature of problem: Computationally predicting
stable and/or hard crystal structures given only their
stoichiometry. Solution method: Evolutionary algorithms
(EAs), which use ideas from biological evolution, are
optimization algorithms whose goal is to find the optimal
solution for a problem that has many degrees of freedom. For
a priori crystal structure prediction (CSP), EAs search to
find the lattice parameters and atomic coordinates that, for
example, minimize the energy/enthalpy or maximize the
hardness. The XTALOPT EA for crystal structure prediction is
published under the 3-Clause BSD License, which is an open
source license that is officially recognized by the Open
Source Initiative [17]. More information is available in the
following publications: XTALOPT's original implementation
[18], previous version announcements [19–22], manuscripts
detailing the subprograms XTALOPT employs: XTALCOMP [23] and
RANDSPG [24], and the XtalOpt website [25]. Reasons for new
version: Since the release of XTALOPT version r11 in January
2018, the following changes have been made: • Added a
hardness calculation via AFLOW-ML (Automatic FLOW for
Materials Discovery — Machine Learning). • Added a
hardness fitness function, which allows for the prediction
of hard structures. • Added a generic optimizer, which
allows the user to employ many previously unsupported
optimizers for minimizing the geometry of an extended
system. • Added the ability to generate a simulated XRD
(X-ray Diffraction) pattern. • Added the ability to use
different optimizers and queuing interfaces for each
optimization step. • Implemented various bug fixes.
Summary of revisions: The theoretical hardness of a crystal
can now be automatically calculated during an XTALOPT run.
The hardness is calculated through a linear relationship
with the shear modulus (originally discovered by Teter [26])
as reported by Chen [27]. The shear modulus is obtained via
AFLOW-ML [11,12], which employs a machine learning model
trained with the AFLOW Automatic Elasticity Library (AEL)
[28,29]. As a result, the EA can employ a new fitness
function, which attempts to minimize the enthalpy and
maximize the hardness of the predicted structures. This
facilitates the search for crystals that are both stable and
hard. Additionally, a new generic optimizer was added that
allows the user to employ optimizers that were previously
not supported (ADF BAND [30] and ADF DFTB [31] are examples
that we have thoroughly tested). The only caveat is that the
rules for the generic optimizer, which are provided in the
online tutorial, must be followed. OPEN BABEL [7,8] is used
to read the output of the generic optimizer. Because of the
addition of an executable that uses OBJCRYST++ [9,10], a
simulated XRD pattern of a crystal can now also be generated
during a structure search. Finally, different optimizers and
different queuing interfaces can now be used for each
optimization step.},
Doi = {10.1016/j.cpc.2018.11.016},
Key = {fds340482}
}
%% Preprints
@article{fds299452,
Author = {Curtarolo, S},
Title = {Distributed synergies for materials development: The
aflowlib.org consortium},
Journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL
SOCIETY},
Volume = {243},
Pages = {1 pages},
Publisher = {AMER CHEMICAL SOC},
Year = {2012},
Month = {March},
ISSN = {0065-7727},
url = {http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324475101204&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=47d3190e77e5a3a53558812f597b0b92},
Key = {fds299452}
}
@article{fds299456,
Author = {Ceder, G and Curtarolo, S and Morgan, D and Rodgers,
JR},
Title = {First principles calculated databases for the prediction of
intermetallic structure.},
Journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL
SOCIETY},
Volume = {226},
Pages = {U303-U303},
Year = {2003},
ISSN = {0065-7727},
url = {http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000187062401390&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=47d3190e77e5a3a53558812f597b0b92},
Key = {fds299456}
}
@article{fds299449,
Author = {Isayev, O and Fourches, D and Muratov, EN and Rasch, K and Curtarolo, S and Tropsha, A},
Title = {Materials cartography: Navigating through chemical space
using structural and electronic fingerprints},
Journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL
SOCIETY},
Volume = {248},
Pages = {1 pages},
Publisher = {AMER CHEMICAL SOC},
Year = {2014},
Month = {August},
ISSN = {0065-7727},
url = {http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000349165104316&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=47d3190e77e5a3a53558812f597b0b92},
Key = {fds299449}
}
@article{fds299450,
Author = {Isayev, O and Fourches, D and Muratov, EN and Oses, C and Curtarolo, S and Tropsha, A},
Title = {Quantitative materials structure-property relationships
(QMSPR) modeling using novel electronic and structural
descriptors},
Journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL
SOCIETY},
Volume = {248},
Pages = {1 pages},
Publisher = {AMER CHEMICAL SOC},
Year = {2014},
Month = {August},
ISSN = {0065-7727},
url = {http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000349165104682&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=47d3190e77e5a3a53558812f597b0b92},
Key = {fds299450}
}
%% Chapter in Book
@misc{fds371303,
Author = {Sanvito, S and Žic, M and Nelson, J and Archer, T and Oses, C and Curtarolo, S},
Title = {Machine Learning and High-Throughput Approaches to
Magnetism},
Pages = {351-373},
Booktitle = {Handbook of Materials Modeling: Applications: Current and
Emerging Materials, Second Edition},
Year = {2020},
Month = {January},
ISBN = {9783319446790},
url = {http://dx.doi.org/10.1007/978-3-319-44680-6_108},
Abstract = {Magnetic materials have underpinned human civilization for
at least one millennium and now find applications in the
most diverse technologies, ranging from data storage, to
energy production and delivery, to sensing. Such great
diversity, associated to the fact that only a limited number
of elements can sustain a magnetic order, makes magnetism
rare and fascinating. The discovery of a new
high-performance magnet is often a complex process, where
serendipity plays an important role. Here we present a range
of novel approaches to the discovery and design of new
magnetic materials, which is rooted in high-throughput
electronic structure theory and machine learning models.
Such combination of methods has already demonstrated the
ability of discovering ferromagnets with high Curie
temperature at an unprecedented speed.},
Doi = {10.1007/978-3-319-44680-6_108},
Key = {fds371303}
}
@misc{fds333538,
Author = {Hosseinian, S and Fontes, DBMM and Butenko, S and Nardelli, MB and Fornari, M and Curtarolo, S},
Title = {The maximum edge weight clique problem: Formulations and
solution approaches},
Volume = {130},
Pages = {217-237},
Booktitle = {Springer Optimization and Its Applications},
Publisher = {Springer International Publishing},
Year = {2017},
Month = {January},
ISBN = {9783319686394},
url = {http://dx.doi.org/10.1007/978-3-319-68640-0_10},
Abstract = {Given an edge-weighted graph, the maximum edge weight clique
(MEWC) problem is to find a clique that maximizes the sum of
edge weights within the corresponding complete subgraph.
This problem generalizes the classical maximum clique
problem and finds many real-world applications in molecular
biology, broadband network design, pattern recognition and
robotics, information retrieval, marketing, and
bioinformatics among other areas. The main goal of this
chapter is to provide an up-to-date review of mathematical
optimization formulations and solution approaches for the
MEWC problem. Information on standard benchmark instances
and state-of-the-art computational results is also
included.},
Doi = {10.1007/978-3-319-68640-0_10},
Key = {fds333538}
}