Publications of Olivier Delaire    :recent first  alphabetical  combined listing:

%% Papers Published   
@article{fds319487,
   Author = {Erwin, KT and Delaire, O and Motta, AT and Chu, YS and Mancini, DC and Birtcher, RC},
   Title = {Observation of second-phase particles in bulk zirconium
             alloys using synchrotron radiation},
   Journal = {Journal of Nuclear Materials},
   Volume = {294},
   Number = {3},
   Pages = {299-304},
   Year = {2001},
   Month = {April},
   url = {http://dx.doi.org/10.1016/S0022-3115(01)00436-6},
   Doi = {10.1016/S0022-3115(01)00436-6},
   Key = {fds319487}
}

@article{fds319486,
   Author = {Motta, AT and Erwin, KT and Delaire, O and Birtcher, RC and Chu, Y and Maser, J and Mancini, DC and Lai, B},
   Title = {Synchrotron radiation study of secondphase particles and
             alloying elements in zirconium alloys},
   Journal = {ASTM Special Technical Publication},
   Number = {1423},
   Pages = {59-77},
   Year = {2002},
   Month = {January},
   Abstract = {We have conducted a study of second phase particles and
             matrix alloying element concentrations in zirconium alloys
             using synchrotron radiation from the Advanced Photon Source
             (APS) at Argonne National Laboratory. The high flux of
             synchrotron radiation delivered at the 2BM beamline,
             compared to conventional X-ray generators, enables the
             detection of very small precipitate volume fractions. We
             detected the standard C14 hep Zr(Cr,Fe) 2 precipitates (the
             stable second phase in Zircaloy-4) in the bulk material at a
             cumulative annealing parameter as low as 10 -20 h, and we
             followed the kinetics of precipitation and growth as a
             function of the cumulative annealing parameter (CAP) in the
             range 10 -22 (quench) to 10 -16 h. In addition, the unique
             combination of spatial resolution and elemental sensitivity
             of the 2IDD/E microbeam line at the Advanced Photon Source
             at Argonne (APS) allows study of the alloying element
             concentrations at ppm levels in an area as small as 0.2 ×
             0.3 μm. We used X-ray fluorescence induced by this
             sub-micron X-ray beam to determine the concentration of
             these alloying elements in the matrix as a function of alloy
             type and thermal history. We discuss these results and the
             potential of synchrotron radiation-based techniques for
             studying zirconium alloys.},
   Key = {fds319486}
}

@article{fds319485,
   Author = {Manley, ME and McQueeney, RJ and Fultz, B and Swan-Wood, T and Delaire,
             O and Goremychkin, EA and Cooley, JC and Hults, WL and Lashley, JC and Osborn, R and Smith, JL},
   Title = {No role for phonon entropy in the fcc-fcc volume collapse
             transition in Ce0.9Th0.1 at ambient pressure},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {67},
   Number = {1},
   Year = {2003},
   Month = {January},
   url = {http://dx.doi.org/10.1103/PhysRevB.67.014103},
   Doi = {10.1103/PhysRevB.67.014103},
   Key = {fds319485}
}

@article{fds319484,
   Author = {Yilmazbayhan, A and Delaire, O and Motta, AT and Birtcher, RC and Maser,
             JM and Lai, B},
   Title = {Determination of the alloying content in the matrix of Zr
             alloys using synchrotron radiation microprobe X-ray
             fluorescence},
   Journal = {Journal of Nuclear Materials},
   Volume = {321},
   Number = {2-3},
   Pages = {221-232},
   Year = {2003},
   Month = {September},
   url = {http://dx.doi.org/10.1016/S0022-3115(03)00267-8},
   Doi = {10.1016/S0022-3115(03)00267-8},
   Key = {fds319484}
}

@article{fds319483,
   Author = {Manley, ME and McQueeney, RJ and Fultz, B and Swan-Wood, T and Delaire,
             O and Goremychkin, EA and Cooley, JC and Hults, WL and Lashley, JC and Osborn, R and Smith, JL},
   Title = {The importance of high temperature electron-phonon coupling
             to the thermodynamic properties of Ce0.9Th0.1 and other
             f-electron bonded metals},
   Journal = {Materials Research Society Symposium - Proceedings},
   Volume = {802},
   Pages = {47-52},
   Year = {2004},
   ISBN = {1-55899-740-7},
   Key = {fds319483}
}

@article{fds319482,
   Author = {Delaire, O and Swan-Wood, T and Fultz, B},
   Title = {Negative entropy of mixing for vanadium-platinum
             solutions.},
   Journal = {Physical Review Letters},
   Volume = {93},
   Number = {18},
   Pages = {185704},
   Year = {2004},
   Month = {October},
   url = {http://dx.doi.org/10.1103/physrevlett.93.185704},
   Abstract = {The phonon densities of states for pure vanadium and the
             solid solutions V-6.25% Ni, Pd, Pt were determined from
             inelastic neutron scattering measurements. The solute atoms
             caused a large stiffening of the phonons, resulting in
             large, negative vibrational entropies of mixing. For
             V-6.25%Pt, the negative vibrational entropy of mixing
             exceeds the conventional positive chemical entropy of
             mixing. This negative total entropy of mixing should extend
             to lower concentrations of Pt, and the effect on the bcc
             solvus line is discussed. The experimental data were
             inverted to obtain interatomic force constants by using a
             Born-von Kármán model with an iterative optimization
             algorithm. The stiffening of bonds responsible for the
             decrease of entropy was found to occur mainly in
             first-nearest-neighbor solute-host bonds, and correlates in
             part with the solute metallic radius.},
   Doi = {10.1103/physrevlett.93.185704},
   Key = {fds319482}
}

@article{fds319481,
   Author = {Yue, AF and Papandrew, AB and Delaire, O and Fultz, B and Chowdhuri, Z and Dimeo, RM and Neumann, DA},
   Title = {Vibrations of micro-eV energies in nanocrystalline
             microstructures.},
   Journal = {Physical Review Letters},
   Volume = {93},
   Number = {20},
   Pages = {205501},
   Year = {2004},
   Month = {November},
   url = {http://dx.doi.org/10.1103/physrevlett.93.205501},
   Abstract = {The phonon density of states of nanocrystalline bcc Fe and
             nanocrystalline fcc Ni3Fe were measured by inelastic neutron
             scattering in two different ranges of energy. As has been
             reported previously, the nanocrystalline materials showed
             enhancements in their phonon density of states at energies
             from 2 to 15 meV, compared to control samples composed of
             large crystals. The present measurements were extended to
             energies in the micro-eV range, and showed significant, but
             smaller, enhancements in the number of modes in the energy
             range from 5 to 18 microeV. These modes of micro-eV energies
             provide a long-wavelength limit that bounds the fraction of
             modes at milli-eV energies originating with the cooperative
             dynamics of the nanocrystalline microstructure.},
   Doi = {10.1103/physrevlett.93.205501},
   Key = {fds319481}
}

@article{fds319480,
   Author = {Delaire, O and Kresch, M and Miltz, B},
   Title = {Entropy of the gamma-alpha martensitic transformation in
             Fe71Ni29},
   Journal = {Solid-Solid Phase Transformations in Inorganic Material
             2005, Vol 2},
   Pages = {75-80},
   Year = {2005},
   Key = {fds319480}
}

@article{fds319479,
   Author = {Swan-Wood, TL and Delaire, O and Fultz, B},
   Title = {Vibrational entropy of spinodal decomposition in
             FeCr},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {72},
   Number = {2},
   Year = {2005},
   Month = {July},
   url = {http://dx.doi.org/10.1103/PhysRevB.72.024305},
   Doi = {10.1103/PhysRevB.72.024305},
   Key = {fds319479}
}

@article{fds319477,
   Author = {Delaire *, O and Kresch, M and Fultz, B},
   Title = {Vibrational entropy of the γ−α martensitic
             transformation in Fe 71 Ni 29},
   Journal = {Philosophical Magazine},
   Volume = {85},
   Number = {30},
   Pages = {3567-3583},
   Year = {2005},
   Month = {October},
   url = {http://dx.doi.org/10.1080/14786430500228606},
   Doi = {10.1080/14786430500228606},
   Key = {fds319477}
}

@article{fds319478,
   Author = {Delaire, O and Kresch, M and Fultz, B},
   Title = {Vibrational entropy of the gamma-alpha martensitic
             transformation in Fe71Ni29},
   Journal = {Philosophical Magazine},
   Volume = {85},
   Number = {30},
   Pages = {3567-3583},
   Year = {2005},
   Month = {October},
   url = {http://dx.doi.org/10.1080/147864305500228606},
   Doi = {10.1080/147864305500228606},
   Key = {fds319478}
}

@article{fds319475,
   Author = {Delaire, O and Swan-Wood, T and Fultz, B},
   Title = {Vibrational thermodynamics of vanadium and dilute vanadium
             alloys},
   Journal = {Proceedings of an International Conference on Solid-Solid
             Phase Transformations in Inorganic Materials
             2005},
   Volume = {2},
   Pages = {359-374},
   Year = {2005},
   Month = {December},
   Abstract = {Using inelastic neutron scattering, we measured the phonon
             densities of states for pure vanadium and solid solutions of
             vanadium with 6 to 7at% of Co, Ni, Pd, Pt, at temperatures
             up to 1273 K for the alloys and 1673 K for pure vanadium. At
             room temperature, the solute atoms caused a large stiffening
             of the phonons, resulting in large, negative vibrational
             entropies of mixing. For V-6.25%Pt, the negative vibrational
             entropy of mixing at 293 K exceeds the conventional positive
             chemical entropy of mixing. At elevated temperatures, the
             vanadium phonon DOS shows a pronounced anharmonic behavior,
             with minimal softening occurring up to 1273 K. On the other
             hand, the alloy V-7%Co showed the more expected trend of
             softening between 293 K and 1273 K, in good agreement with
             classical thermal expansion arguments. As a result, the
             vibrational entropy of alloying becomes less negative with
             higher temperatures for this solute. The consequences of
             vibrational entropy on the phase-diagrams and in particular
             on the bcc solvus line are discussed.},
   Key = {fds319475}
}

@article{fds319476,
   Author = {Delaire, O and Kresch, M and Fultz, B},
   Title = {Entropy of the γ- α martensitic transformation in Fe
             71Ni29},
   Journal = {Proceedings of an International Conference on Solid-Solid
             Phase Transformations in Inorganic Materials
             2005},
   Volume = {2},
   Pages = {75-80},
   Year = {2005},
   Month = {December},
   Abstract = {The low-temperature martensitic phase transformation in
             FeriNija was studied by x-ray diffractometry, differential
             scanning calorimetry and inelastic neutron scattering. From
             inelastic neutron scattering spectra, the phonon density of
             states of the high-temperature austenite and low-temperature
             martensite were obtained, showing a substantial stiffening
             in the martensite phase. The change in vibrational entropy
             associated with this stiffening was found to be ΔS vib
             γ→α = -0.12 ±0.02 k B atom -1 . The forward and reverse
             transformations occur at different temperatures and the
             total entropies of transformation were measured by
             differential scanning calorimetry for both. From these
             measurements and published magnetization results for this
             alloy, it is found that the change in magnetic entropy is
             twice as large as the phonon contribution in the reverse
             martensitic transformation, accounting for the inequality of
             the total entropies of the forward and reverse
             transformations.},
   Key = {fds319476}
}

@article{fds319474,
   Author = {Delaire, O and Fultz, B},
   Title = {Charge redistribution and phonon entropy of vanadium
             alloys.},
   Journal = {Physical Review Letters},
   Volume = {97},
   Number = {24},
   Pages = {245701},
   Year = {2006},
   Month = {December},
   url = {http://dx.doi.org/10.1103/physrevlett.97.245701},
   Abstract = {The effects of alloying on the lattice dynamics of vanadium
             were investigated using inelastic neutron scattering. Phonon
             densities of states were obtained for bcc solid solutions of
             V with 3d, 4d, and 5d transition metal solutes, from which
             vibrational entropies of alloying were obtained. A good
             correlation is found between the vibrational entropy of
             alloying and the electronegativity of transition metal
             solutes across the 3d row and down columns of the periodic
             table. First-principles calculations on supercells matching
             the experimental compositions predicted a systematic charge
             redistribution in the nearest-neighbor shell around the
             solute atoms, also following the Pauling and Watson
             electronegativity scales. The systematic stiffening of the
             phonons is interpreted in terms of the modified screening
             properties of the electron density around the
             solutes.},
   Doi = {10.1103/physrevlett.97.245701},
   Key = {fds319474}
}

@article{fds319473,
   Author = {Kresch, M and Delaire, O and Stevens, R and Lin, JYY and Fultz,
             B},
   Title = {Neutron scattering measurements of phonons in nickel at
             elevated temperatures},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {75},
   Number = {10},
   Year = {2007},
   Month = {March},
   url = {http://dx.doi.org/10.1103/PhysRevB.75.104301},
   Doi = {10.1103/PhysRevB.75.104301},
   Key = {fds319473}
}

@article{fds319472,
   Author = {Kresch, M and Lucas, M and Delaire, O and Lin, JYY and Fultz,
             B},
   Title = {Phonons in aluminum at high temperatures studied by
             inelastic neutron scattering},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {77},
   Number = {2},
   Year = {2008},
   Month = {January},
   url = {http://dx.doi.org/10.1103/PhysRevB.77.024301},
   Doi = {10.1103/PhysRevB.77.024301},
   Key = {fds319472}
}

@article{fds319471,
   Author = {Delaire, O and Kresch, M and Muñoz, JA and Lucas, MS and Lin, JYY and Fultz, B},
   Title = {Electron-phonon interactions and high-temperature
             thermodynamics of vanadium and its alloys},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {77},
   Number = {21},
   Year = {2008},
   Month = {June},
   url = {http://dx.doi.org/10.1103/PhysRevB.77.214112},
   Doi = {10.1103/PhysRevB.77.214112},
   Key = {fds319471}
}

@article{fds319470,
   Author = {Delaire, O and Lucas, MS and Muñoz, JA and Kresch, M and Fultz,
             B},
   Title = {Adiabatic electron-phonon interaction and high-temperature
             thermodynamics of A15 compounds.},
   Journal = {Physical Review Letters},
   Volume = {101},
   Number = {10},
   Pages = {105504},
   Year = {2008},
   Month = {September},
   url = {http://dx.doi.org/10.1103/physrevlett.101.105504},
   Abstract = {Inelastic neutron scattering was used to measure the phonon
             densities of states of the A15 compounds V3Si, V3Ge, and
             V3Co at temperatures from 10 to 1,273 K. It was found that
             phonons in V3Si and V3Ge, which are superconducting at low
             temperatures, exhibit an anomalous stiffening with
             increasing temperature, whereas phonons in V3Co have a
             normal softening behavior. First-principles calculations
             show that this anomalous increase in phonon frequencies at
             high temperatures originates with an adiabatic
             electron-phonon coupling mechanism. The anomaly is caused by
             the thermally induced broadening of sharp peaks in the
             electronic density of states of V3Si and V3Ge, which tends
             to decrease the electronic density at the Fermi level. These
             results show that the adiabatic electron-phonon coupling can
             influence the phonon thermodynamics at temperatures
             exceeding 1,000 K.},
   Doi = {10.1103/physrevlett.101.105504},
   Key = {fds319470}
}

@article{fds319469,
   Author = {Christianson, AD and Lumsden, MD and Delaire, O and Stone, MB and Abernathy, DL and McGuire, MA and Sefat, AS and Jin, R and Sales, BC and Mandrus, D and Mun, ED and Canfield, PC and Lin, JY and Lucas, M and Kresch, M and Keith, JB and Fultz, B and Goremychkin, EA and McQueeney,
             RJ},
   Title = {Phonon density of states of LaFeAsO(1-x)Fx.},
   Journal = {Physical Review Letters},
   Volume = {101},
   Number = {15},
   Pages = {157004},
   Year = {2008},
   Month = {October},
   url = {http://dx.doi.org/10.1103/physrevlett.101.157004},
   Abstract = {We have studied the phonon density of states (PDOS) in
             LaFeAsO(1-x)Fx with inelastic neutron scattering methods.
             The PDOS of the parent compound (x=0) is very similar to the
             PDOS of samples optimally doped with fluorine to achieve the
             maximum Tc (x approximately 0.1). Good agreement is found
             between the experimental PDOS and first-principles
             calculations with the exception of a small difference in Fe
             mode frequencies. The PDOS reported here is not consistent
             with conventional electron-phonon mediated
             superconductivity.},
   Doi = {10.1103/physrevlett.101.157004},
   Key = {fds319469}
}

@article{fds319468,
   Author = {Delaire, O and May, AF and McGuire, MA and Porter, WD and Lucas, MS and Stone, MB and Abernathy, DL and Ravi, VA and Firdosy, SA and Snyder,
             GJ},
   Title = {Phonon density of states and heat capacity of
             La(3−x)Te4},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {80},
   Number = {18},
   Year = {2009},
   Month = {November},
   url = {http://dx.doi.org/10.1103/PhysRevB.80.184302},
   Doi = {10.1103/PhysRevB.80.184302},
   Key = {fds319468}
}

@article{fds319467,
   Author = {Lucas, MS and Delaire, O and Winterrose, ML and Swan-Wood, T and Kresch,
             M and Halevy, I and Fultz, B and Hu, J and Lerche, M and Hu, MY and Somayazulu, M},
   Title = {Effects of vacancies on phonon entropy of
             FeAl},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {80},
   Number = {21},
   Year = {2009},
   Month = {December},
   url = {http://dx.doi.org/10.1103/PhysRevB.80.214303},
   Doi = {10.1103/PhysRevB.80.214303},
   Key = {fds319467}
}

@article{fds319464,
   Author = {Delaire, O and Lucas, MS and dos Santos, AM and Subedi, A and Sefat, AS and McGuire, MA and Mauger, L and Muñoz, JA and Tulk, CA and Xiao, Y and Somayazulu, M and Zhao, JY and Sturhahn, W and Alp, EE and Singh, DJ and Sales, BC and Mandrus, D and Egami, T},
   Title = {Temperature and pressure dependence of the Fe-specific
             phonon density of states in},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {81},
   Number = {9},
   Year = {2010},
   Month = {March},
   url = {http://dx.doi.org/10.1103/PhysRevB.81.094504},
   Doi = {10.1103/PhysRevB.81.094504},
   Key = {fds319464}
}

@article{fds319463,
   Author = {Delaire, O},
   Title = {Studies of high-temperature electron–phonon interactions
             with inelastic neutron scattering and first-principles
             computations},
   Journal = {Applied Physics A},
   Volume = {99},
   Number = {3},
   Pages = {523-529},
   Year = {2010},
   Month = {June},
   url = {http://dx.doi.org/10.1007/s00339-010-5618-z},
   Doi = {10.1007/s00339-010-5618-z},
   Key = {fds319463}
}

@article{fds319465,
   Author = {Lucas, MS and Muñoz, JA and Mauger, L and Li, CW and Sheets, AO and Turgut, Z and Horwath, J and Abernathy, DL and Stone, MB and Delaire, O and Xiao, Y and Fultz, B},
   Title = {Effects of chemical composition and B2 order on phonons in
             bcc Fe–Co alloys},
   Journal = {Journal of Applied Physics},
   Volume = {108},
   Number = {2},
   Pages = {023519-023519},
   Year = {2010},
   Month = {July},
   url = {http://dx.doi.org/10.1063/1.3456500},
   Doi = {10.1063/1.3456500},
   Key = {fds319465}
}

@article{fds319462,
   Author = {Lucas, MS and Muñoz, JA and Delaire, O and Markovskiy, ND and Stone,
             MB and Abernathy, DL and Halevy, I and Mauger, L and Keith, JB and Winterrose, ML and Xiao, Y and Lerche, M and Fultz,
             B},
   Title = {Effects of composition, temperature, and magnetism on
             phonons in bcc Fe-V alloys},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {82},
   Number = {14},
   Year = {2010},
   Month = {October},
   url = {http://dx.doi.org/10.1103/PhysRevB.82.144306},
   Doi = {10.1103/PhysRevB.82.144306},
   Key = {fds319462}
}

@article{fds319466,
   Author = {Lucas, MS and Muñoz, JA and Mauger, L and Li, CW and Sheets, AO and Turgut, Z and Horwath, J and Abernathy, DL and Stone, MB and Delaire, O and Xiao, Y and Fultz, B},
   Title = {Publisher's Note: “Effects of chemical composition and B2
             order on phonons in bcc Fe–Co alloys” [J. Appl. Phys.
             108, 023519 (2010)]},
   Journal = {Journal of Applied Physics},
   Volume = {108},
   Number = {7},
   Pages = {079902-079902},
   Year = {2010},
   Month = {October},
   url = {http://dx.doi.org/10.1063/1.3484430},
   Doi = {10.1063/1.3484430},
   Key = {fds319466}
}

@article{fds319461,
   Author = {Sales, BC and Delaire, O and McGuire, MA and May,
             AF},
   Title = {Thermoelectric properties of Co-, Ir-, and Os-doped FeSi
             alloys: Evidence for strong electron-phonon
             coupling},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {83},
   Number = {12},
   Year = {2011},
   Month = {March},
   url = {http://dx.doi.org/10.1103/PhysRevB.83.125209},
   Doi = {10.1103/PhysRevB.83.125209},
   Key = {fds319461}
}

@article{fds319460,
   Author = {Delaire, O and Marty, K and Stone, MB and Kent, PRC and Lucas, MS and Abernathy, DL and Mandrus, D and Sales, BC},
   Title = {Phonon softening and metallization of a narrow-gap
             semiconductor by thermal disorder},
   Journal = {Proceedings of the National Academy of Sciences of
             USA},
   Volume = {108},
   Number = {12},
   Pages = {4725-4730},
   Year = {2011},
   Month = {March},
   url = {http://dx.doi.org/10.1073/pnas.1014869108},
   Doi = {10.1073/pnas.1014869108},
   Key = {fds319460}
}

@article{fds319459,
   Author = {Markovskiy, ND and Muñoz, JA and Lucas, MS and Li, CW and Delaire, O and Stone, MB and Abernathy, DL and Fultz, B},
   Title = {Nonharmonic phonons in MgB2 at elevated temperatures},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {83},
   Number = {17},
   Year = {2011},
   Month = {May},
   url = {http://dx.doi.org/10.1103/PhysRevB.83.174301},
   Doi = {10.1103/PhysRevB.83.174301},
   Key = {fds319459}
}

@article{fds319458,
   Author = {Delaire, O and Ma, J and Marty, K and May, AF and McGuire, MA and Du, M-H and Singh, DJ and Podlesnyak, A and Ehlers, G and Lumsden, MD and Sales,
             BC},
   Title = {Giant anharmonic phonon scattering in PbTe.},
   Journal = {Nature Materials},
   Volume = {10},
   Number = {8},
   Pages = {614-619},
   Year = {2011},
   Month = {August},
   url = {http://dx.doi.org/10.1038/nmat3035},
   Abstract = {Understanding the microscopic processes affecting the bulk
             thermal conductivity is crucial to develop more efficient
             thermoelectric materials. PbTe is currently one of the
             leading thermoelectric materials, largely thanks to its low
             thermal conductivity. However, the origin of this low
             thermal conductivity in a simple rocksalt structure has so
             far been elusive. Using a combination of inelastic neutron
             scattering measurements and first-principles computations of
             the phonons, we identify a strong anharmonic coupling
             between the ferroelectric transverse optic mode and the
             longitudinal acoustic modes in PbTe. This interaction
             extends over a large portion of reciprocal space, and
             directly affects the heat-carrying longitudinal acoustic
             phonons. The longitudinal acoustic-transverse optic
             anharmonic coupling is likely to play a central role in
             explaining the low thermal conductivity of PbTe. The present
             results provide a microscopic picture of why many good
             thermoelectric materials are found near a lattice
             instability of the ferroelectric type.},
   Doi = {10.1038/nmat3035},
   Key = {fds319458}
}

@article{fds319457,
   Author = {Muñoz, JA and Lucas, MS and Delaire, O and Winterrose, ML and Mauger,
             L and Li, CW and Sheets, AO and Stone, MB and Abernathy, DL and Xiao, Y and Chow, P and Fultz, B},
   Title = {Positive vibrational entropy of chemical ordering in
             FeV.},
   Journal = {Physical Review Letters},
   Volume = {107},
   Number = {11},
   Pages = {115501},
   Year = {2011},
   Month = {September},
   url = {http://dx.doi.org/10.1103/physrevlett.107.115501},
   Abstract = {Inelastic neutron scattering and nuclear resonant inelastic
             x-ray scattering were used to measure phonon spectra of FeV
             as a B2 ordered compound and as a bcc solid solution. The
             two data sets were combined to give an accurate phonon
             density of states, and the phonon partial densities of
             states for V and Fe atoms. Contrary to the behavior of
             ordering alloys studied to date, the phonons in the B2
             ordered phase are softer than in the solid solution.
             Ordering increases the vibrational entropy by +0.22±0.03
             kB/atom, which stabilizes the ordered phase to higher
             temperatures. First-principles calculations show that the
             number of electronic states at the Fermi level increases
             upon ordering, enhancing the screening between ions, and
             reducing the interatomic force constants. The effect of
             screening is larger at the V atomic sites than at the Fe
             atomic sites.},
   Doi = {10.1103/physrevlett.107.115501},
   Key = {fds319457}
}

@article{fds319454,
   Author = {May, AF and McGuire, MA and Singh, DJ and Ma, J and Delaire, O and Huq, A and Cai, W and Wang, H},
   Title = {Thermoelectric transport properties of CaMg Bi , EuMg Bi ,
             and YbMg Bi},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {85},
   Number = {3},
   Year = {2012},
   Month = {January},
   url = {http://dx.doi.org/10.1103/PhysRevB.85.035202},
   Doi = {10.1103/PhysRevB.85.035202},
   Key = {fds319454}
}

@article{fds319455,
   Author = {Abernathy, DL and Stone, MB and Loguillo, MJ and Lucas, MS and Delaire,
             O and Tang, X and Lin, JYY and Fultz, B},
   Title = {Design and operation of the wide angular-range chopper
             spectrometer ARCS at the Spallation Neutron
             Source.},
   Journal = {Review of Scientific Instruments},
   Volume = {83},
   Number = {1},
   Pages = {015114},
   Year = {2012},
   Month = {January},
   url = {http://dx.doi.org/10.1063/1.3680104},
   Abstract = {The wide angular-range chopper spectrometer ARCS at the
             Spallation Neutron Source (SNS) is optimized to provide a
             high neutron flux at the sample position with a large solid
             angle of detector coverage. The instrument incorporates
             modern neutron instrumentation, such as an elliptically
             focused neutron guide, high speed magnetic bearing choppers,
             and a massive array of (3)He linear position sensitive
             detectors. Novel features of the spectrometer include the
             use of a large gate valve between the sample and detector
             vacuum chambers and the placement of the detectors within
             the vacuum, both of which provide a window-free final flight
             path to minimize background scattering while allowing rapid
             changing of the sample and sample environment equipment.
             ARCS views the SNS decoupled ambient temperature water
             moderator, using neutrons with incident energy typically in
             the range from 15 to 1500 meV. This range, coupled with the
             large detector coverage, allows a wide variety of studies of
             excitations in condensed matter, such as lattice dynamics
             and magnetism, in both powder and single-crystal samples.
             Comparisons of early results to both analytical and Monte
             Carlo simulation of the instrument performance demonstrate
             that the instrument is operating as expected and its
             neutronic performance is understood. ARCS is currently in
             the SNS user program and continues to improve its scientific
             productivity by incorporating new instrumentation to
             increase the range of science covered and improve its
             effectiveness in data collection.},
   Doi = {10.1063/1.3680104},
   Key = {fds319455}
}

@article{fds319453,
   Author = {Delaire, O and Stone, MB and Ma, J and Huq, A and Gout, D and Brown, C and Wang, KF and Ren, ZF},
   Title = {Anharmonic phonons and magnons in BiFeO},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {85},
   Number = {6},
   Year = {2012},
   Month = {February},
   url = {http://dx.doi.org/10.1103/PhysRevB.85.064405},
   Doi = {10.1103/PhysRevB.85.064405},
   Key = {fds319453}
}

@article{fds319456,
   Author = {May, AF and McGuire, MA and Ma, J and Delaire, O and Huq, A and Custelcean,
             R},
   Title = {Properties of single crystalline A Zn 2 Sb 2 ( A =
             Ca,Eu,Yb)},
   Journal = {Journal of Applied Physics},
   Volume = {111},
   Number = {3},
   Pages = {033708-033708},
   Year = {2012},
   Month = {February},
   url = {http://dx.doi.org/10.1063/1.3681817},
   Doi = {10.1063/1.3681817},
   Key = {fds319456}
}

@article{fds319452,
   Author = {Shiga, T and Shiomi, J and Ma, J and Delaire, O and Radzynski, T and Lusakowski, A and Esfarjani, K and Chen, G},
   Title = {Microscopic mechanism of low thermal conductivity in lead
             telluride},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {85},
   Number = {15},
   Year = {2012},
   Month = {April},
   url = {http://dx.doi.org/10.1103/PhysRevB.85.155203},
   Doi = {10.1103/PhysRevB.85.155203},
   Key = {fds319452}
}

@article{fds319451,
   Author = {Delaire, O and Al-Qasir, II and Ma, J and dos Santos, AM and Sales, BC and Mauger, L and Stone, MB and Abernathy, DL and Xiao, Y and Somayazulu,
             M},
   Title = {Effects of temperature and pressure on phonons in FeSi
             Al},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {87},
   Number = {18},
   Year = {2013},
   Month = {May},
   url = {http://dx.doi.org/10.1103/PhysRevB.87.184304},
   Doi = {10.1103/PhysRevB.87.184304},
   Key = {fds319451}
}

@article{fds319450,
   Author = {Ma, J and Delaire, O and May, AF and Carlton, CE and McGuire, MA and VanBebber, LH and Abernathy, DL and Ehlers, G and Hong, T and Huq, A and Tian, W and Keppens, VM and Shao-Horn, Y and Sales,
             BC},
   Title = {Glass-like phonon scattering from a spontaneous
             nanostructure in AgSbTe2.},
   Journal = {Nature Nanotechnology},
   Volume = {8},
   Number = {6},
   Pages = {445-451},
   Year = {2013},
   Month = {June},
   url = {http://dx.doi.org/10.1038/nnano.2013.95},
   Abstract = {Materials with very low thermal conductivity are of great
             interest for both thermoelectric and optical phase-change
             applications. Synthetic nanostructuring is most promising
             for suppressing thermal conductivity through phonon
             scattering, but challenges remain in producing bulk samples.
             In crystalline AgSbTe2 we show that a spontaneously forming
             nanostructure leads to a suppression of thermal conductivity
             to a glass-like level. Our mapping of the phonon mean free
             paths provides a novel bottom-up microscopic account of
             thermal conductivity and also reveals intrinsic anisotropies
             associated with the nanostructure. Ground-state degeneracy
             in AgSbTe2 leads to the natural formation of nanoscale
             domains with different orderings on the cation sublattice,
             and correlated atomic displacements, which efficiently
             scatter phonons. This mechanism is general and suggests a
             new avenue for the nanoscale engineering of materials to
             achieve low thermal conductivities for efficient
             thermoelectric converters and phase-change memory
             devices.},
   Doi = {10.1038/nnano.2013.95},
   Key = {fds319450}
}

@article{fds319449,
   Author = {Pramanick, A and Diallo, SO and Delaire, O and Calder, S and Christianson, AD and Wang, X-L and Fernandez-Baca,
             JA},
   Title = {Origins of large enhancement in electromechanical coupling
             for nonpolar directions in ferroelectric
             BaTiO},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {88},
   Number = {18},
   Year = {2013},
   Month = {November},
   url = {http://dx.doi.org/10.1103/PhysRevB.88.180101},
   Doi = {10.1103/PhysRevB.88.180101},
   Key = {fds319449}
}

@article{fds319447,
   Author = {Borreguero, JM and Campbell, SI and Delaire, OA and Doucet, M and Goswami, M and Hagen, ME and Lynch, VE and Proffen, TE and Ren, S and Savici, AT and Sumpter, BG},
   Title = {Integrating advanced materials simulation techniques into an
             automated data analysis workflow at the spallation neutron
             source},
   Journal = {TMS Annual Meeting},
   Pages = {297-308},
   Year = {2014},
   Month = {January},
   ISBN = {9781118889725},
   Abstract = {This presentation will review developments on the
             integration of advanced modeling and simulation techniques
             into the analysis step of experimental data obtained at the
             Spallation Neutron Source. A workflow framework for the
             purpose of refining molecular mechanics force-fields against
             quasi-elastic neutron scattering data is presented. The
             workflow combines software components to submit model
             simulations to remote high performance computers, a message
             broker interface for communications between the optimizer
             engine and the simulation production step, and tools to
             convolve the simulated data with the experimental
             resolution. A test application shows the correction to a
             popular fixed-charge water model in order to account
             polarization effects due to the presence of solvated ions.
             Future enhancements to the refinement workflow are
             discussed. This work is funded through the DOE Center for
             Accelerating Materials Modeling.},
   Key = {fds319447}
}

@article{fds319448,
   Author = {Manley, ME and Lynn, JW and Abernathy, DL and Specht, ED and Delaire, O and Bishop, AR and Sahul, R and Budai, JD},
   Title = {Phonon localization drives polar nanoregions in a relaxor
             ferroelectric.},
   Journal = {Nature Communications},
   Volume = {5},
   Pages = {3683},
   Year = {2014},
   Month = {January},
   url = {http://dx.doi.org/10.1038/ncomms4683},
   Abstract = {Relaxor ferroelectrics exemplify a class of functional
             materials where interplay between disorder and phase
             instability results in inhomogeneous nanoregions. Although
             known for about 30 years, there is no definitive explanation
             for polar nanoregions (PNRs). Here we show that
             ferroelectric phonon localization drives PNRs in relaxor
             ferroelectric PMN-30%PT using neutron scattering. At the
             frequency of a preexisting resonance mode, nanoregions of
             standing ferroelectric phonons develop with a coherence
             length equal to one wavelength and the PNR size. Anderson
             localization of ferroelectric phonons by resonance modes
             explains our observations and, with nonlinear slowing, the
             PNRs and relaxor properties. Phonon localization at
             additional resonances near the zone edges explains competing
             antiferroelectric distortions known to occur at the zone
             edges. Our results indicate the size and shape of PNRs that
             are not dictated by complex structural details, as commonly
             assumed, but by phonon resonance wave vectors. This
             discovery could guide the design of next generation relaxor
             ferroelectrics.},
   Doi = {10.1038/ncomms4683},
   Key = {fds319448}
}

@article{fds319446,
   Author = {Shiga, T and Murakami, T and Hori, T and Delaire, O and Shiomi,
             J},
   Title = {Origin of anomalous anharmonic lattice dynamics of lead
             telluride},
   Journal = {Applied Physics Express},
   Volume = {7},
   Number = {4},
   Pages = {041801-041801},
   Year = {2014},
   Month = {April},
   url = {http://dx.doi.org/10.7567/APEX.7.041801},
   Abstract = {The origin of the anomalous anharmonic lattice dynamics of
             lead telluride is investigated by molecular dynamics
             simulations with interatomic force constants (IFCs) obtained
             up to quartic terms from first principles. The calculations
             reproduce the asymmetry of the radial distribution function
             and the double peaks of transverse optical phonon previously
             observed with neutron diffraction and scattering
             experiments. They are identified to be due to the extremely
             large nearest-neighbor cubic IFCs in the [100] direction.
             The outstanding strength of the nearest-neighbor cubic IFCs,
             compared with the longer-range interactions, explains why
             the distortion in the radial distribution function is local.
             © 2014 The Japan Society of Applied Physics.},
   Doi = {10.7567/APEX.7.041801},
   Key = {fds319446}
}

@article{fds319445,
   Author = {Carlton, CE and De Armas and R and Ma, J and May, AF and Delaire, O and Shao-Horn, Y},
   Title = {Natural nanostructure and superlattice nanodomains in AgSbTe
             2},
   Journal = {Journal of Applied Physics},
   Volume = {115},
   Number = {14},
   Pages = {144903-144903},
   Year = {2014},
   Month = {April},
   url = {http://dx.doi.org/10.1063/1.4870576},
   Doi = {10.1063/1.4870576},
   Key = {fds319445}
}

@article{fds319444,
   Author = {Li, CW and Hellman, O and Ma, J and May, AF and Cao, HB and Chen, X and Christianson, AD and Ehlers, G and Singh, DJ and Sales, BC and Delaire,
             O},
   Title = {Phonon self-energy and origin of anomalous neutron
             scattering spectra in SnTe and PbTe thermoelectrics.},
   Journal = {Physical Review Letters},
   Volume = {112},
   Number = {17},
   Pages = {175501},
   Year = {2014},
   Month = {May},
   url = {http://dx.doi.org/10.1103/physrevlett.112.175501},
   Abstract = {The anharmonic lattice dynamics of rock-salt thermoelectric
             compounds SnTe and PbTe are investigated with inelastic
             neutron scattering (INS) and first-principles calculations.
             The experiments show that, surprisingly, although SnTe is
             closer to the ferroelectric instability, phonon spectra in
             PbTe exhibit a more anharmonic character. This behavior is
             reproduced in first-principles calculations of the
             temperature-dependent phonon self-energy. Our simulations
             reveal how the nesting of phonon dispersions induces
             prominent features in the self-energy, which account for the
             measured INS spectra and their temperature dependence. We
             establish that the phase space for three-phonon scattering
             processes, combined with the proximity to the lattice
             instability, is the mechanism determining the complex
             spectrum of the transverse-optic ferroelectric
             mode.},
   Doi = {10.1103/physrevlett.112.175501},
   Key = {fds319444}
}

@article{fds319443,
   Author = {Lara-Curzio, E and May, AF and Delaire, O and McGuire, MA and Lu, X and Liu, C-Y and Case, ED and Morelli, DT},
   Title = {Low-temperature heat capacity and localized vibrational
             modes in natural and synthetic tetrahedrites},
   Journal = {Journal of Applied Physics},
   Volume = {115},
   Number = {19},
   Pages = {193515-193515},
   Year = {2014},
   Month = {May},
   url = {http://dx.doi.org/10.1063/1.4878676},
   Doi = {10.1063/1.4878676},
   Key = {fds319443}
}

@article{fds319442,
   Author = {Ma, J and Delaire, O and Specht, ED and May, AF and Gourdon, O and Budai,
             JD and McGuire, MA and Hong, T and Abernathy, DL and Ehlers, G and Karapetrova, E},
   Title = {Phonon scattering rates and atomic ordering in
             Ag(1−x)Sb(1+x)Te(2+x) (x=0, 0.1, 0.2) investigated with
             inelastic neutron scattering and synchrotron
             diffraction},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {90},
   Number = {13},
   Year = {2014},
   Month = {October},
   url = {http://dx.doi.org/10.1103/PhysRevB.90.134303},
   Doi = {10.1103/PhysRevB.90.134303},
   Key = {fds319442}
}

@article{fds319441,
   Author = {Budai, JD and Hong, J and Manley, ME and Specht, ED and Li, CW and Tischler, JZ and Abernathy, DL and Said, AH and Leu, BM and Boatner, LA and McQueeney, RJ and Delaire, O},
   Title = {Metallization of vanadium dioxide driven by large phonon
             entropy.},
   Journal = {Nature},
   Volume = {515},
   Number = {7528},
   Pages = {535-539},
   Year = {2014},
   Month = {November},
   url = {http://dx.doi.org/10.1038/nature13865},
   Abstract = {Phase competition underlies many remarkable and
             technologically important phenomena in transition metal
             oxides. Vanadium dioxide (VO2) exhibits a first-order
             metal-insulator transition (MIT) near room temperature,
             where conductivity is suppressed and the lattice changes
             from tetragonal to monoclinic on cooling. Ongoing attempts
             to explain this coupled structural and electronic transition
             begin with two alternative starting points: a Peierls MIT
             driven by instabilities in electron-lattice dynamics and a
             Mott MIT where strong electron-electron correlations drive
             charge localization. A key missing piece of the VO2 puzzle
             is the role of lattice vibrations. Moreover, a comprehensive
             thermodynamic treatment must integrate both entropic and
             energetic aspects of the transition. Here we report that the
             entropy driving the MIT in VO2 is dominated by strongly
             anharmonic phonons rather than electronic contributions, and
             provide a direct determination of phonon dispersions. Our ab
             initio calculations identify softer bonding in the
             tetragonal phase, relative to the monoclinic phase, as the
             origin of the large vibrational entropy stabilizing the
             metallic rutile phase. They further reveal how a balance
             between higher entropy in the metal and orbital-driven lower
             energy in the insulator fully describes the thermodynamic
             forces controlling the MIT. Our study illustrates the
             critical role of anharmonic lattice dynamics in metal oxide
             phase competition, and provides guidance for the predictive
             design of new materials.},
   Doi = {10.1038/nature13865},
   Key = {fds319441}
}

@article{fds319440,
   Author = {Li, CW and Ma, J and Cao, HB and May, AF and Abernathy, DL and Ehlers, G and Hoffmann, C and Wang, X and Hong, T and Huq, A and Gourdon, O and Delaire,
             O},
   Title = {Anharmonicity and atomic distribution of SnTe and PbTe
             thermoelectrics},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {90},
   Number = {21},
   Year = {2014},
   Month = {December},
   url = {http://dx.doi.org/10.1103/PhysRevB.90.214303},
   Doi = {10.1103/PhysRevB.90.214303},
   Key = {fds319440}
}

@article{fds319439,
   Author = {Chen, X and Weathers, A and Carrete, J and Mukhopadhyay, S and Delaire,
             O and Stewart, DA and Mingo, N and Girard, SN and Ma, J and Abernathy, DL and Yan, J and Sheshka, R and Sellan, DP and Meng, F and Jin, S and Zhou, J and Shi, L},
   Title = {Twisting phonons in complex crystals with
             quasi-one-dimensional substructures.},
   Journal = {Nature Communications},
   Volume = {6},
   Pages = {6723},
   Year = {2015},
   Month = {January},
   url = {http://dx.doi.org/10.1038/ncomms7723},
   Abstract = {A variety of crystals contain quasi-one-dimensional
             substructures, which yield distinctive electronic,
             spintronic, optical and thermoelectric properties. There is
             a lack of understanding of the lattice dynamics that
             influences the properties of such complex crystals. Here we
             employ inelastic neutron scatting measurements and density
             functional theory calculations to show that numerous
             low-energy optical vibrational modes exist in higher
             manganese silicides, an example of such crystals. These
             optical modes, including unusually low-frequency twisting
             motions of the Si ladders inside the Mn chimneys, provide a
             large phase space for scattering acoustic phonons. A hybrid
             phonon and diffuson model is proposed to explain the low and
             anisotropic thermal conductivity of higher manganese
             silicides and to evaluate nanostructuring as an approach to
             further suppress the thermal conductivity and enhance the
             thermoelectric energy conversion efficiency. This discovery
             offers new insights into the structure-property
             relationships of a broad class of materials with
             quasi-one-dimensional substructures for various
             applications.},
   Doi = {10.1038/ncomms7723},
   Key = {fds319439}
}

@article{fds319438,
   Author = {Delaire, O and Al-Qasir, II and May, AF and Li, CW and Sales, BC and Niedziela, JL and Ma, J and Matsuda, M and Abernathy, DL and Berlijn,
             T},
   Title = {Heavy-impurity resonance, hybridization, and phonon spectral
             functions in Fe(1−x)M(x)Si (M=Ir, Os)},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {91},
   Number = {9},
   Year = {2015},
   Month = {March},
   url = {http://dx.doi.org/10.1103/PhysRevB.91.094307},
   Doi = {10.1103/PhysRevB.91.094307},
   Key = {fds319438}
}

@article{fds319437,
   Author = {Specht, ED and Ma, J and Delaire, O and Budai, JD and May, AF and Karapetrova, EA},
   Title = {Nanoscale Structure in AgSbTe2 Determined by Diffuse Elastic
             Neutron Scattering},
   Journal = {Journal of Electronic Materials},
   Volume = {44},
   Number = {6},
   Pages = {1536-1539},
   Year = {2015},
   Month = {June},
   url = {http://dx.doi.org/10.1007/s11664-014-3447-0},
   Doi = {10.1007/s11664-014-3447-0},
   Key = {fds319437}
}

@article{fds319436,
   Author = {Li, CW and Hong, J and May, AF and Bansal, D and Chi, S and Hong, T and Ehlers, G and Delaire, O},
   Title = {Orbitally driven giant phonon anharmonicity
             in SnSe},
   Journal = {Nature Physics},
   Volume = {11},
   Number = {12},
   Pages = {1063-1069},
   Year = {2015},
   Month = {October},
   url = {http://dx.doi.org/10.1038/nphys3492},
   Doi = {10.1038/nphys3492},
   Key = {fds319436}
}

@article{fds319435,
   Author = {Bansal, D and Li, CW and Said, AH and Abernathy, DL and Yan, J and Delaire,
             O},
   Title = {Electron-phonon coupling and thermal transport in the
             thermoelectric compound Mo3Sb(7−x)Te(x)},
   Journal = {Physical Review B - Condensed Matter and Materials
             Physics},
   Volume = {92},
   Number = {21},
   Year = {2015},
   Month = {December},
   url = {http://dx.doi.org/10.1103/PhysRevB.92.214301},
   Abstract = {Phonon properties of Mo3Sb(7−x)Te(x) (x=0,1.5,1.7), a
             potential high-temperature thermoelectric material, have
             been studied with inelastic neutron and x-ray scattering,
             and with first-principles simulations. The substitution of
             Te for Sb leads to pronounced changes in the electronic
             structure, local bonding, phonon density of states,
             dispersions, and phonon lifetimes. Alloying with tellurium
             shifts the Fermi level upward, near the top of the valence
             band, resulting in a strong suppression of electron-phonon
             screening and a large overall stiffening of interatomic
             force constants. The suppression in electron-phonon coupling
             concomitantly increases group velocities and suppresses
             phonon scattering rates, surpassing the effects of
             alloy-disorder scattering and resulting in a surprising
             increased lattice thermal conductivity in the alloy. We also
             identify that the local bonding environment changes
             nonuniformly around different atoms, leading to variable
             perturbation strengths for different optical phonon
             branches. Changes in phonon group velocities and phonon
             scattering rates are quantified, highlighting the large
             effect of electron-phonon coupling in this
             compound.},
   Doi = {10.1103/PhysRevB.92.214301},
   Key = {fds319435}
}

@article{fds319434,
   Author = {Jiang, MP and Trigo, M and Savić, I and Fahy, S and Murray, ÉD and Bray,
             C and Clark, J and Henighan, T and Kozina, M and Chollet, M and Glownia,
             JM and Hoffmann, MC and Zhu, D and Delaire, O and May, AF and Sales, BC and Lindenberg, AM and Zalden, P and Sato, T and Merlin, R and Reis,
             DA},
   Title = {The origin of incipient ferroelectricity in lead
             telluride.},
   Journal = {Nature Communications},
   Volume = {7},
   Pages = {12291},
   Year = {2016},
   Month = {January},
   url = {http://dx.doi.org/10.1038/ncomms12291},
   Abstract = {The interactions between electrons and lattice vibrations
             are fundamental to materials behaviour. In the case of group
             IV-VI, V and related materials, these interactions are
             strong, and the materials exist near electronic and
             structural phase transitions. The prototypical example is
             PbTe whose incipient ferroelectric behaviour has been
             recently associated with large phonon anharmonicity and
             thermoelectricity. Here we show that it is primarily
             electron-phonon coupling involving electron states near the
             band edges that leads to the ferroelectric instability in
             PbTe. Using a combination of nonequilibrium lattice dynamics
             measurements and first principles calculations, we find that
             photoexcitation reduces the Peierls-like electronic
             instability and reinforces the paraelectric state. This
             weakens the long-range forces along the cubic direction tied
             to resonant bonding and low lattice thermal conductivity.
             Our results demonstrate how free-electron-laser-based
             ultrafast X-ray scattering can be utilized to shed light on
             the microscopic mechanisms that determine materials
             properties.},
   Doi = {10.1038/ncomms12291},
   Key = {fds319434}
}

@article{fds319433,
   Author = {May, AF and Delaire, O and Niedziela, JL and Lara-Curzio, E and Susner,
             MA and Abernathy, DL and Kirkham, M and McGuire, MA},
   Title = {Structural phase transition and phonon instability in
             Cu12Sb4S13},
   Journal = {Physical Review B},
   Volume = {93},
   Number = {6},
   Year = {2016},
   Month = {February},
   url = {http://dx.doi.org/10.1103/PhysRevB.93.064104},
   Abstract = {A structural phase transition has been discovered in the
             synthetic tetrahedrite Cu12Sb4S13 at approximately 88 K.
             Upon cooling, the material transforms from its known cubic
             symmetry to a tetragonal unit cell that is characterized by
             an in-plane ordering that leads to a doubling of the unit
             cell volume. Specific heat capacity measurements demonstrate
             a hysteresis of more than two degrees in the associated
             anomaly. A similar hysteresis was observed in powder x-ray
             diffraction measurements, which also indicate a coexistence
             of the two phases, and together these results suggest a
             first-order transition. This structural transition coincides
             with a recently-reported metal-insulator transition, and the
             structural instability is related to the very low thermal
             conductivity κ in these materials. Inelastic neutron
             scattering was used to measure the phonon density of states
             in Cu12Sb4S13 and Cu10Zn2Sb4S13, both of which possess a
             localized, low-energy phonon mode associated with strongly
             anharmonic copper displacements that suppress κ. In
             Cu12Sb4S13, signatures of the phase transition are observed
             in the temperature dependence of the localized mode, which
             disappears at the structural transition. In contrast, in the
             cubic Zn-doped material, the mode is at slightly
             higher-energy but observable for all temperatures, though it
             softens upon cooling.},
   Doi = {10.1103/PhysRevB.93.064104},
   Key = {fds319433}
}

@article{fds319432,
   Author = {Luo, C and Wang, Y and Ge, W and Li, J and Viehland, D and Delaire, O and Li,
             X and Luo, H},
   Title = {Hierarchical domain structure of lead-free piezoelectric (Na
             1/2 Bi 1/2 )TiO 3 -(K 1/2 Bi 1/2 )TiO 3 single
             crystals},
   Journal = {Journal of Applied Physics},
   Volume = {119},
   Number = {17},
   Pages = {174102-174102},
   Year = {2016},
   Month = {May},
   url = {http://dx.doi.org/10.1063/1.4948478},
   Doi = {10.1063/1.4948478},
   Key = {fds319432}
}

@article{fds319431,
   Author = {Bao, F and Archibald, R and Bansal, D and Delaire,
             O},
   Title = {Hierarchical optimization for neutron scattering
             problems},
   Journal = {Journal of Computational Physics},
   Volume = {315},
   Pages = {39-51},
   Year = {2016},
   Month = {June},
   url = {http://dx.doi.org/10.1016/j.jcp.2016.03.017},
   Doi = {10.1016/j.jcp.2016.03.017},
   Key = {fds319431}
}

@article{fds319430,
   Author = {Bansal, D and Hong, J and Li, CW and May, AF and Porter, W and Hu, MY and Abernathy, DL and Delaire, O},
   Title = {Phonon anharmonicity and negative thermal expansion in
             SnSe},
   Journal = {Physical Review B},
   Volume = {94},
   Number = {5},
   Year = {2016},
   Month = {August},
   url = {http://dx.doi.org/10.1103/PhysRevB.94.054307},
   Doi = {10.1103/PhysRevB.94.054307},
   Key = {fds319430}
}

@article{fds319429,
   Author = {Bansal, D and Aref, A and Dargush, G and Delaire,
             O},
   Title = {Modeling non-harmonic behavior of materials from
             experimental inelastic neutron scattering and thermal
             expansion measurements.},
   Journal = {Journal of Physics: Condensed Matter},
   Volume = {28},
   Number = {38},
   Pages = {385201},
   Year = {2016},
   Month = {September},
   url = {http://dx.doi.org/10.1088/0953-8984/28/38/385201},
   Abstract = {Based on thermodynamic principles, we derive expressions
             quantifying the non-harmonic vibrational behavior of
             materials, which are rigorous yet easily evaluated from
             experimentally available data for the thermal expansion
             coefficient and the phonon density of states. These
             experimentally-derived quantities are valuable to benchmark
             first-principles theoretical predictions of harmonic and
             non-harmonic thermal behaviors using perturbation theory, ab
             initio molecular-dynamics, or Monte-Carlo simulations. We
             illustrate this analysis by computing the harmonic,
             dilational, and anharmonic contributions to the entropy,
             internal energy, and free energy of elemental aluminum and
             the ordered compound [Formula: see text] over a wide range
             of temperature. Results agree well with previous data in the
             literature and provide an efficient approach to estimate
             anharmonic effects in materials.},
   Doi = {10.1088/0953-8984/28/38/385201},
   Key = {fds319429}
}

@article{fds319428,
   Author = {Chen, X and Bansal, D and Sullivan, S and Abernathy, DL and Aczel, AA and Zhou, J and Delaire, O and Shi, L},
   Title = {Weak coupling of pseudoacoustic phonons and magnon dynamics
             in the incommensurate spin-ladder compound },
   Journal = {Physical Review B},
   Volume = {94},
   Number = {13},
   Year = {2016},
   Month = {October},
   url = {http://dx.doi.org/10.1103/PhysRevB.94.134309},
   Doi = {10.1103/PhysRevB.94.134309},
   Key = {fds319428}
}

@article{fds324466,
   Author = {Bao, F and Archibald, R and Niedziela, J and Bansal, D and Delaire,
             O},
   Title = {Complex optimization for big computational and experimental
             neutron datasets},
   Journal = {Nanotechnology},
   Volume = {27},
   Number = {48},
   Pages = {484002-484002},
   Year = {2016},
   Month = {December},
   url = {http://dx.doi.org/10.1088/0957-4484/27/48/484002},
   Doi = {10.1088/0957-4484/27/48/484002},
   Key = {fds324466}
}

@article{fds324465,
   Author = {Lee, S and Hippalgaonkar, K and Yang, F and Hong, J and Ko, C and Suh, J and Liu, K and Wang, K and Urban, JJ and Zhang, X and Dames, C and Hartnoll,
             SA and Delaire, O and Wu, J},
   Title = {Anomalously low electronic thermal conductivity in metallic
             vanadium dioxide.},
   Journal = {Science},
   Volume = {355},
   Number = {6323},
   Pages = {371-374},
   Year = {2017},
   Month = {January},
   url = {http://dx.doi.org/10.1126/science.aag0410},
   Abstract = {In electrically conductive solids, the Wiedemann-Franz law
             requires the electronic contribution to thermal conductivity
             to be proportional to electrical conductivity. Violations of
             the Wiedemann-Franz law are typically an indication of
             unconventional quasiparticle dynamics, such as inelastic
             scattering, or hydrodynamic collective motion of charge
             carriers, typically pronounced only at cryogenic
             temperatures. We report an order-of-magnitude breakdown of
             the Wiedemann-Franz law at high temperatures ranging from
             240 to 340 kelvin in metallic vanadium dioxide in the
             vicinity of its metal-insulator transition. Different from
             previously established mechanisms, the unusually low
             electronic thermal conductivity is a signature of the
             absence of quasiparticles in a strongly correlated electron
             fluid where heat and charge diffuse independently.},
   Doi = {10.1126/science.aag0410},
   Key = {fds324465}
}

@article{fds327246,
   Author = {Bansal, D and Niedziela, JL and May, AF and Said, A and Ehlers, G and Abernathy, DL and Huq, A and Kirkham, M and Zhou, H and Delaire,
             O},
   Title = {Lattice dynamics and thermal transport in
             multiferroic},
   Journal = {Physical Review B},
   Volume = {95},
   Number = {5},
   Year = {2017},
   Month = {February},
   url = {http://dx.doi.org/10.1103/PhysRevB.95.054306},
   Doi = {10.1103/PhysRevB.95.054306},
   Key = {fds327246}
}

@article{fds324787,
   Author = {Berlijn, T and Snijders, PC and Delaire, O and Zhou, H-D and Maier, TA and Cao, H-B and Chi, S-X and Matsuda, M and Wang, Y and Koehler, MR and Kent,
             PRC and Weitering, HH},
   Title = {Itinerant Antiferromagnetism in RuO_{2}.},
   Journal = {Physical Review Letters},
   Volume = {118},
   Number = {7},
   Pages = {077201},
   Year = {2017},
   Month = {February},
   url = {http://dx.doi.org/10.1103/physrevlett.118.077201},
   Abstract = {Bulk rutile RuO_{2} has long been considered a Pauli
             paramagnet. Here we report that RuO_{2} exhibits a hitherto
             undetected lattice distortion below approximately 900 K.
             The distortion is accompanied by antiferromagnetic order up
             to at least 300 K with a small room temperature magnetic
             moment of approximately 0.05μ_{B} as evidenced by polarized
             neutron diffraction. Density functional theory plus U
             (DFT+U) calculations indicate that antiferromagnetism is
             favored even for small values of the Hubbard U of the order
             of 1 eV. The antiferromagnetism may be traced to a Fermi
             surface instability, lifting the band degeneracy imposed by
             the rutile crystal field. The combination of high Néel
             temperature and small itinerant moments make RuO_{2} unique
             among ruthenate compounds and among oxide materials in
             general.},
   Doi = {10.1103/physrevlett.118.077201},
   Key = {fds324787}
}