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},
   Year = {2017},
   Month = {January},
   url = {http://dx.doi.org/10.1016/j.actamat.2016.09.017},
   Doi = {10.1016/j.actamat.2016.09.017},
   Key = {fds322625}
}

@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{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, L-Q and Liu, Z-K},
   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},
   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{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},
   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},
   Year = {2016},
   Month = {October},
   url = {http://dx.doi.org/10.1103/PhysRevB.94.165166},
   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},
   Year = {2016},
   Month = {January},
   url = {http://dx.doi.org/10.1103/PhysRevB.93.035104},
   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},
   Year = {2016},
   Month = {March},
   url = {http://dx.doi.org/10.1103/PhysRevB.93.125137},
   Doi = {10.1103/PhysRevB.93.125137},
   Key = {fds322630}
}

@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 = {AFLOW π: 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},
   Year = {2017},
   Month = {August},
   url = {http://dx.doi.org/10.1016/j.commatsci.2017.03.055},
   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},
   Year = {2017},
   Month = {September},
   url = {http://dx.doi.org/10.1016/j.commatsci.2017.04.036},
   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 = {MoS2 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 MoS2, 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-1
             (65-75 mV/dec), 3.2 s-1 (65-85 mV/dec), and 0.1 s-1 (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 MoS2 is higher
             than that in low crystalline quality MoS2, which may be
             related with the proximity of different local crystalline
             structures to the vacancies.},
   Doi = {10.1021/jacs.6b05940},
   Key = {fds323707}
}

@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},
   Year = {2011},
   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},
   Year = {1999},
   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.},
   Key = {6452724}
}

@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},
   Year = {2009},
   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{fds321845,
   Author = {Rak, Z and Rost, CM and Lim, M and Sarker, P and Toher, C and Curtarolo, S and Maria, J-P 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},
   Year = {2016},
   Month = {September},
   url = {http://dx.doi.org/10.1063/1.4962135},
   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{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},
   Year = {2009},
   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},
   Year = {2009},
   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}
}

@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},
   Year = {2008},
   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 = {Proceeding of 2nd Pacific Basin Conference on Adsorption
             Science and Technology, May 14-18 2000, Brisbane,
             Queensland, Australia},
   Year = {1999},
   Month = {November},
   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.},
   Key = {fds304045}
}

@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{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},
   Year = {1999},
   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.},
   Key = {99104835722}
}

@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{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 Cu 50
             Zr 50 metallic glass thin films},
   Journal = {Acta Materialia},
   Volume = {121},
   Pages = {68-77},
   Year = {2016},
   Month = {December},
   url = {http://dx.doi.org/10.1016/j.actamat.2016.08.076},
   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},
   ISSN = {0272-9172},
   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.},
   Key = {8302333}
}

@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 / Materials Research Society},
   Volume = {31},
   Number = {12},
   Pages = {981-985},
   Year = {2006},
   ISSN = {0883-7694},
   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.},
   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},
   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},
   Year = {2011},
   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{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},
   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.},
   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 I},
   Pages = {2555041-2555044},
   Year = {2002},
   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 = {The dynamics of an inhomogeneously coarse grained multiscale
             system was studied. Renormalization group theory was used to
             create local potential models between nodes, within the
             approximation of local thermodynamical equilibrium. The
             thermal and mechanical properties were calculated assuming
             that these potentials gave an average description of node
             dynamics. The generalization of this method formed 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{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 = {January},
   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},
   Year = {2016},
   Month = {November},
   url = {http://dx.doi.org/10.1016/j.actamat.2016.08.053},
   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 with an ab initio
             high-throughput approach},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {91},
   Number = {18},
   Year = {2015},
   Month = {May},
   ISSN = {1098-0121},
   url = {http://dx.doi.org/10.1103/PhysRevB.91.184110},
   Doi = {10.1103/PhysRevB.91.184110},
   Key = {fds261015}
}

@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},
   Year = {2010},
   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},
   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},
   Year = {2009},
   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 = {ACS National Meeting Book of Abstracts},
   Volume = {232},
   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 = {173-173},
   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},
   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},
   Year = {2008},
   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},
   Year = {2011},
   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{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},
   Year = {2011},
   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},
   Year = {2010},
   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}
}

@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{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},
   Year = {2007},
   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}
}

@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},
   Year = {2017},
   Month = {March},
   url = {http://dx.doi.org/10.1016/j.scriptamat.2016.09.034},
   Doi = {10.1016/j.scriptamat.2016.09.034},
   Key = {fds321841}
}

@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},
   Year = {2005},
   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},
   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 = {van 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},
   Year = {2016},
   Month = {December},
   url = {http://dx.doi.org/10.1103/PhysRevX.6.041061},
   Doi = {10.1103/PhysRevX.6.041061},
   Key = {fds323708}
}

@article{fds261021,
   Author = {Toher, C and Plata, JJ and Levy, O and de Jong, 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},
   Year = {2014},
   Month = {November},
   ISSN = {1098-0121},
   url = {http://dx.doi.org/10.1103/PhysRevB.90.174107},
   Doi = {10.1103/PhysRevB.90.174107},
   Key = {fds261021}
}

@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},
   Year = {2010},
   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},
   Year = {2016},
   Month = {December},
   url = {http://dx.doi.org/10.1016/j.commatsci.2016.07.043},
   Doi = {10.1016/j.commatsci.2016.07.043},
   Key = {fds321842}
}

@article{fds328112,
   Author = {Legrain, F and Carrete, J and van Roekeghem, 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},
   Year = {2017},
   Month = {August},
   url = {http://dx.doi.org/10.1021/acs.chemmater.7b00789},
   Doi = {10.1021/acs.chemmater.7b00789},
   Key = {fds328112}
}

@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},
   Year = {2015},
   Month = {June},
   ISSN = {1098-0121},
   url = {http://dx.doi.org/10.1103/PhysRevB.91.245202},
   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},
   Year = {2008},
   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}
}

@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 = {The European Physical Journal D - Atomic, Molecular, Optical
             and Plasma Physics},
   Volume = {43},
   Number = {1-3},
   Pages = {185-189},
   Year = {2007},
   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{00095337184,
   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},
   ISSN = {0306-8919},
   url = {http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000089109400003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=47d3190e77e5a3a53558812f597b0b92},
   Keywords = {Tapes;Standing wave meters;Algorithms;Maxwell
             equations;Light propagation;Refractive index;Partial
             differential equations;},
   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 = {00095337184}
}

@article{6706159,
   Author = {Capobianco, A-D 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},
   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, A-D 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},
   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{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},
   Year = {2015},
   Month = {February},
   ISSN = {0897-4756},
   url = {http://dx.doi.org/10.1021/cm503507h},
   Doi = {10.1021/cm503507h},
   Key = {fds261017}
}

@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},
   Year = {2016},
   Month = {September},
   url = {http://dx.doi.org/10.1021/acs.chemmater.6b01449},
   Doi = {10.1021/acs.chemmater.6b01449},
   Key = {fds322628}
}

@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{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 -},
   Year = {2006},
   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}
}

@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},
   Year = {2016},
   Month = {November},
   url = {http://dx.doi.org/10.1007/s11664-016-4762-4},
   Abstract = {© 2016, The Minerals, Metals & Materials Society.
             Magnéli phase Ti 5 O 9 ceramics with 200-nm grain-size
             were fabricated by hot-pressing nanopowders of titanium and
             anatase TiO 2 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 t 2g 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{fds261019,
   Author = {Carrete, J and Mingo, N and Wang, S and Curtarolo,
             S},
   Title = {Nanograined half-heusler semiconductors as advanced
             thermoelectrics: An ab initio high-throughput statistical
             study},
   Journal = {Advanced Functional Materials},
   Volume = {24},
   Number = {47},
   Pages = {7427-7432},
   Year = {2014},
   Month = {December},
   ISSN = {1616-301X},
   url = {http://dx.doi.org/10.1002/adfm.201401201},
   Abstract = {© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
             Nanostructuring has spurred a revival in the field of direct
             thermoelectric energy conversion. Nanograined materials can
             now be synthesized with higher figures of merit (ZT) than
             the bulk counterparts. This leads to increased conversion
             efficiencies. Despite considerable effort in optimizing the
             known and discovering the unknown, technology still relies
             upon a few limited solutions. Here ab initio modeling of ZT
             is performed for 75 nanograined compounds-the result of
             accurate distillation with electronic and thermodynamic
             filtering techniques from the 79 057 half-Heusler entries
             available in the AFLOWLIB.org repository. For many of the
             compounds, the ZT s are markedly above those attainable with
             nanograined IV and III-V semiconductors. About 15% of them
             may even outperform ZT 2 at high temperatures. This analysis
             elucidates the origin of the advantageous thermoelectric
             properties found within this broad material class. Machine
             learning techniques are used to unveil simple rules
             determining if a nanograined half-Heusler compound is likely
             to be a good thermoelectric given its chemical
             composition.},
   Doi = {10.1002/adfm.201401201},
   Key = {fds261019}
}

@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{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 -},
   Year = {2007},
   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}
}

@article{fds322629,
   Author = {Rosenbrock, CW and Morgan, WS and Hart, GLW and Curtarolo, S and Forcade, RW},
   Title = {Numerical Algorithm for Pólya Enumeration
             Theorem},
   Journal = {Journal of Experimental Algorithmics},
   Volume = {21},
   Number = {1},
   Pages = {1-17},
   Year = {2016},
   Month = {August},
   url = {http://dx.doi.org/10.1145/2955094},
   Doi = {10.1145/2955094},
   Key = {fds322629}
}

@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},
   Year = {2010},
   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},
   Year = {2011},
   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},
   Year = {2011},
   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}
}

@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{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},
   Year = {2007},
   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}
}

@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{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},
   Year = {2006},
   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{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 Buongiorno Nardelli,
             M},
   Title = {Reformulation of as a Pseudohybrid Hubbard Density
             Functional for Accelerated Materials Discovery},
   Journal = {Physical Review X},
   Volume = {5},
   Number = {1},
   Year = {2015},
   Month = {January},
   url = {http://dx.doi.org/10.1103/PhysRevX.5.011006},
   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},
   Year = {2011},
   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{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 SmB 6
             thin films},
   Journal = {Applied Physics Letters},
   Volume = {105},
   Number = {22},
   Pages = {222403-222403},
   Year = {2014},
   Month = {December},
   ISSN = {0003-6951},
   url = {http://dx.doi.org/10.1063/1.4902865},
   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},
   Year = {2007},
   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}
}

@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{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},
   Year = {2007},
   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}
}

@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 = {January},
   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{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},
   Year = {2010},
   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 Walle, AVD 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},
   Year = {2010},
   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{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},
   Year = {2017},
   Month = {August},
   url = {http://dx.doi.org/10.1016/j.commatsci.2017.01.017},
   Abstract = {© 2017 Elsevier B.V.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{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},
   Year = {2015},
   Month = {October},
   ISSN = {0927-0256},
   url = {http://dx.doi.org/10.1016/j.commatsci.2015.07.019},
   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},
   Year = {2017},
   Month = {December},
   url = {http://dx.doi.org/10.1016/j.jallcom.2017.08.263},
   Abstract = {© 2017 Elsevier B.V. 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{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}
}

@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{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},
   Year = {2006},
   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{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},
   Year = {2006},
   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}
}

@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{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},
   Year = {2007},
   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{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},
   Year = {2008},
   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},
   Year = {2010},
   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}
}

@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.},
   Key = {00045110483}
}

@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 and Curtarolo, S and Gatica, SM and Cole,
             MW},
   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},
   Year = {2000},
   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.},
   Key = {6768652}
}

@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{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},
   Year = {2006},
   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}
}

@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},
   Year = {2004},
   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},
   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., T&lt;42 K). 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
             T=28 K. 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}
}

@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{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},
   Year = {2006},
   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}
}


%% Papers Accepted   
@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.},
   Key = {fds261091}
}


%% Papers Submitted   
@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}
}


%% Preprints   
@article{fds299452,
   Author = {Curtarolo, S},
   Title = {Distributed synergies for materials development: The
             aflowlib.org consortium},
   Journal = {ACS National Meeting Book of Abstracts},
   Volume = {243},
   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 = {ACS National Meeting Book of Abstracts},
   Volume = {226},
   Pages = {U303-U303},
   Year = {2003},
   Month = {September},
   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 = {ACS National Meeting Book of Abstracts},
   Volume = {248},
   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 = {ACS National Meeting Book of Abstracts},
   Volume = {248},
   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}
}