@article{avdw:sgteal,
  title="Revisiting the {SGTE} lattice stability of bcc aluminum",
  author="A. van de Walle and S. Samanta and C. Nataraj and S. Zhu and H. Chen and H. Liu and R. Arroyave",
  journal="Calphad Journal",
  volume="83",
  pages="102628",
  year=2023
}

@article{chen:bayes,
  title="Bayesian Active Machine Learning for Cluster Expansion Construction",
  author="H. Chen and S. Samanta and S. Zhu and H. Eckert and J. Schroers and S. Curtarolo and A. van de Walle",
  journal="Computational Materials Science",
  volume="231",
  year=2024,
  pages="112571",
  doi="10.1016/j.commatsci.2023.112571"
}

@article{samanta:CrMoNbV,
  title="Probing phase stability in {CrMoNbV} using cluster expansion method, {CALPHAD} calculations and experiments",
  author="S. Zhu and C. Nataraj and A. van de Walle and A. Perron and J. Shittu and J. Berry and J. T. McKeown and A. Samanta",
  journal="Acta Mater.",
  volume="255",
  pages="119062",
  year=2023,
  doi="10.1016/j.actamat.2023.119062"
}

@article{zhu:sgs,
  title="Special Glass Structures for First Principles Studies of Bulk Metallic Glasses",
  author="S. Zhu and J. Schroers and S. Curtarolo and H. Eckert and A. van de Walle",
  journal="Acta Mater.",
  volume="accepted",
  year=2023,
  doi="10.1016/j.actamat.2023.119456"
}

@article{ushakov:thremonox,
  title="Thorium and Rare Earth Monoxides and Related Phases",
  author="S. V. Ushakov and Q.-J. Hong and D. A. Gilbert and A. Navrotsky and A. van de Walle",
  journal="Materials",
  volume=16,
  pages=1350,
  doi="10.3390/ma16041350",
  year=2023
}

@article{hong:calphadpersp,
  title="Integrating computational and experimental thermodynamics of refractory materials at high temperature",
  author="Q. Hong and A. van de Walle and S. V. Ushakov and A. Navrotsky",
  journal="Calphad journal",
  volume="79",
  pages="102500",
  doi="10.1016/j.calphad.2022.102500",
  year=2022
}

@article{liu:geosurf,
  title="Rapid Geometric Screening of Low-Energy Surfaces in Crystals",
  author="H. Liu and A. van de Walle",
  journal="Symmetry",
  volume="14",
  pages=2067,
  doi="10.3390/sym14102067",
  year=2022
}

@article{curtarolo:aflowjnt,
  title="aflow++: a C++ framework for autonomous materials design",
  author="C. Oses and M. Esters and D. Hicks and S. Divilov and 
          H. Eckert and R. Friedrich and M. J. Mehl and  A. Smolyanyuk and X. Campilongo and 
          A. van de Walle and J. Schroers and A. G. Kusne and I. Takeuchi and E. Zurek and 
          M. Buongiorno Nardelli and  M. Fornari and Y. Lederer and O. Levy and C. Toher and S. Curtarolo",
  journal="Comput. Mat. Sci.",
  volume="217",
  pages="111889",
  year=2022
}

@article{hong:mlmelt,
  title="Melting temperature prediction using a graph neural network model: from ancient minerals to new materials",
  author="Q.-J. Hong and S. V. Ushakov and A. van de Walle and A. Navrotsky",
  journal="Proceedings of the National Academy of Science",
  volume=119,
  pages="e2209630119",
  doi="10.1073/pnas.2209630119",
  year=2022
}

@article{avdw:hidpd,
  title="Interactive exploration of high-dimensional phase diagrams",
  author="A. van de Walle and H. Chen and H. Liu and C. Nataraj and S. Samanta and S. Zhu and R. Arroyave",
  journal="JOM - J. Min. Met. Mat. S.",
  volume="74",
  pages="3478",
  year=2022,
  doi="10.1007/s11837-022-05314-z"
}

@article{cramer:coviddata,
  author="E. Y. Cramer and others",
  title="The United States COVID-19 Forecast Hub dataset",
  journal="Scientific Data",
  volume=9,
  pages="462",
  year=2022,
  doi="https://doi.org/10.1038/s41597-022-01517-w"
}

@article{cramer:covid,
  title="Evaluation of individual and ensemble probabilistic forecasts of COVID-19 mortality in the {US}",
  author="E. Y. Cramer and others",
  journal="Proceedings of the National Academy of Science",
  volume="119",
  pages="e211356111",
  doi="10.1073/pnas.2113561119",
  year=2022
}

@article{nataraj:cenl,
  title="A systematic analysis of phase stability in refractory high entropy alloys utilizing linear and non-linear cluster expansion models",
  author="C. Nataraj and E. J. L. Borda and A. van de Walle and A. Samanta",
  journal="Acta Mater.",
  volume="220",
  pages="117269",
  doi="10.1016/j.actamat.2021.117269",
  year=2021
}

@article{nataraj:cowalhf,
  title="First-principles study of the effect of {Al} and {Hf} impurities on {Co$_3$W} antiphase boundary energies",
  author="C. Nataraj and R. Sun and C. Woodward and A. van de Walle",
  journal="Acta Mater.",
  volume="215",
  pages="117075",
  doi="10.1016/j.actamat.2021.117075",
  year=2021
}

@article{schroers:straincool,
  title="Enhancing Ductility in Bulk Metallic Glasses by Straining During Cooling",
  author="R. Ojeda Mota and E. Lund and S. Sohn and D. Browne and D. Hofmann and S. Curtarolo and A. Van de Walle and J. Schroers",
  journal="Communications Materials",
  volume="2",
  pages="23",
  doi="10.1038/s43246-021-00127-0",
  year=2021
}

@article{chen:virto,
  title="A simple method for computing the formation energies of metal oxides",
  author="H. Chen and Q.-J. Hong and S. Ushakov and A. Navrotzky and A. van de Walle",
  journal="Comput. Mat. Sci.",
  volume="198",
  pages="110692",
  doi="10.1016/j.commatsci.2021.110692",
  year=2021
}

@article{zhu:nire,
  title="Computational assessment of novel predicted compounds in the {Ni-Re} alloy system",
  author="S. Zhu and A. van de Walle",
  journal="J. of Phase Equilibria",
  volume="42",
  pages="315",
  doi="10.1007/s11669-021-00884-y",
  year=2021
}

@article{samanta:irru,
  title="Rapid screening of high-throughput ground state predictions",
  author="S. Samanta and A. van de Walle",
  journal="Calphad",
  volume="74",
  pages="102306",
  doi="10.1016/j.calphad.2021.102306",
  year=2021
}

@article{nataraj:shea,
  title="Temperature-dependent configurational entropy calculations for refractory high-entropy alloys",
  author="C. Nataraj and A. van de Walle and A. Samanta",
  journal="Journal of Phase Equilibria and Diffusion",
  doi="10.1007/s11669-021-00879-9",
  year=2021
}

@article{hong:resubmelt,
  title="Theoretical Prediction of Melting Temperature for a {Mo-Ru-Ta-W} {HCP} multi-principal element alloy",
  author="Q. Hong and J. Schroer and D. Hofmann and S. Curtarolo and M. Asta and A. van de Walle",
  journal="NPJ Computational Materials",
  volume="7",
  pages="1",
  doi="10.1038/s41524-020-00473-6",
  year=2021
}

@article{liu:resuboxi,
 title="Computational Assessment of the Efficacy of Oxidation-Resistant Iridium Coatings for Multiple Principal Component Rhenium Substitutes",
 author="H. Liu and M. Asta and A. van de Walle",
 journal="Scripta Mater.",
 volume=189,
 pages=16,
 doi="10.1016/j.scriptamat.2020.07.050",
 year=2020
}

@article{hong:reentrant,
  title="Re-entrant melting of sodium, magnesium and aluminum: {G}eneral trend",
  author="Q.-J. Hong and A. van de Walle",
  journal="Phys. Rev. B Rapid Communications",
  volume="100",
  pages="140102(R)",
  doi="10.1103/PhysRevB.100.140102",
  year=2019
}

@article{ushakov:CNZrHf,
  title="{C}arbides and Nitrides of Zirconium and Hafnium",
  author="S. V. Ushakov and A. Navrotsky and Q.-J. Hong and A. van de Walle",
  journal="Materials",
  volume="12",
  pages="2728",
  doi="10.3390/ma12172728",
  year=2019
}

@article{sun:resubthx,
  title="First-principles thermal compatibility between {Ru}-based {Re}-substitute alloys and {Ir} coatings",
  author="R. Sun and M. Asta and A. van de Walle",
  journal="Comp. Mater. Sci.",
  volume="170",
  pages="109199",
  doi="10.1016/j.commatsci.2019.109199",
  year=2019
}

@article{avdw:resubpd,
  title="{I}dentifying rhenium substitute candidate multi-principal-element alloys from electronic structure and thermodynamic criteria",
  author="A. van de Walle and J. Sabisch and A. M. Minor and M. D. Asta",
  journal="Journal of Materials Research",
  volume="34",
  pages="3296",
  doi="10.1557/jmr.2019.179",
  year=2019
}

@article{avdw:mrspd,
  title="{H}igh-Throughput Calculations in the Context of Alloy Design",
  author="A. van de Walle and M. Asta",
  journal="MRS Bull.",
  volume="44",
  pages="252",
  year=2019,
  doi="10.1557/mrs.2019.71"
}

@article{avdw:norm,
  title="Assessing phase diagram accuracy",
  author="A. van de Walle and Q.-J. Hong",
  journal="J. Phase Equilib. Diff.",
  year=2019,
  volume=40,
  pages="170",
  doi="10.1007/s11669-019-00711-5"
}

@article{kadkhodaei:ltst,
  title="A simple local expression for the prefactor in transition state theory",
  author="S. Kadkhodaei and A. van de Walle",
  journal="J. Chem. Phys.",
  volume="150",
  pages="144105",
  year=2019,
  doi="10.1063/1.5086746"
}

@article{kadkhodaei:p4,
  title="Software tools for thermodynamic calculation of mechanically unstable phases from first-principles data",
  author="S. Kadkhodaei and A. van de Walle",
  journal="Comput. Phys. Commun.",
  volume=246,
  pages="106712",
  year=2019,
  doi="10.1016/j.cpc.2019.01.008"
}

@article{fyhrie:YbLu2O3,
	author="M. Fyhrie and Q. Hong and D. Kapush and S.V. Ushakov and H. Liu and A. van de Walle and A. Navrotsky",
	title="Energetics of melting of {Yb$_2$O$_3$} and {Lu$_2$O$_3$} from Drop and Catch Calorimetry and First Principles Computations",
	journal="The Journal of Chemical Thermodynamics",
	volume="132",
	pages="405",
	year=2019,
	doi="10.1016/j.jct.2019.01.008"
}

@article{hong:ZrHfO2,
	author="Q.-J. Hong and S. V. Ushakov and D. Kapush and C. J. Benmore and R. J. K. Weber and  A. van de Walle and A. Navrotsky",
	title="Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic {ZrO$_2$} and {HfO$_2$}",
	journal="Sci. Rep.",
	volume="8",
	pages="14962",
	year=2018,
	doi="10.1038/s41598-018-32848-7"
}

@misc{avdw:tdbdbsite,
	author="A. van de Walle",
	title="The Thermodynamic Database Database {(TDBDB)}",
	howpublished="https://alum.mit.edu/www/avdw/tdbdb.html",
	year=2017
}

@article{avdw:tdbdb,
	author="A. van de Walle and C. Nataraj and Z.-K Liu",
	title="The Thermodynamic Database Database",
	journal="Calphad",
	volume="61",
	pages="173",
	year=2018,
	doi="10.1016/j.calphad.2018.04.003"
}

@article{avdw:sgteuns,
	author="A. van de Walle",
	title="{R}econciling {SGTE} and ab initio enthalpies of the elements",
	journal="Calphad",
	volume=60,
	pages=1,
	year=2018,
	doi="10.1016/j.calphad.2017.10.008"
}

@techreport{ushakov:erohoo,
	author="S. V. Ushakov and D. Kapush and A. Navrotsky and Q.-J. Hong and H. Liu and A. van de Walle",
	title="Unexpected volume decrease in the high-temperature phases of {Er$_2$O$_3$} and {Ho$_2$O$_3$}",
	note="In preparation",
	year=2018
}

@article{kadkhodaei:ptniti,
	author="S. Kadkhodaei and A. van de Walle",
	title="Free energy calculations of the mechanically unstable phases of {PtTi} and {NiTi}",
	journal="Acta Mater.",
	volume=147,
	pages=296,
	year=2018,
	doi="10.1016/j.actamat.2018.01.025"
}

@article{avdw:sqs2tdb,
	author="A. van de Walle and R. Sun and Q.-J. Hong and S. Kadkhodaei",
	title="Software tools for high-throughput CALPHAD from first-principles data",
	journal="Calphad",
	volume=58,
	pages=70,
	year=2017,
	doi="10.1016/j.calphad.2017.05.005"
}

@article{hong:strpred,
	author="Q.-J. Hong and J. Yasi and A. van de Walle",
	title="A Tetrahedron-tiling Method for Crystal Structure Prediction",
	journal="Phys. Rev. Materials Rapid Communications",
	volume=1,
	pages="020801(R)",
	year=2017,
	doi="10.1103/PhysRevMaterials.1.020801"
}

@article{avdw:epi,
	author="A. van de Walle and S. Kadkhodaei and R. Sun and Q.-J. Hong",
	title="Epicycle method for elasticity limit calculations",
	journal="Phys. Rev. B",
	volume=95,
	pages=144113,
	year=2017,
	doi="10.1103/PhysRevB.95.144113"
}

@article{sun:apbnial,
	title="First-principles study on {Ni$_3$Al} {$\{111\}$} antiphase boundaries with {Ti} and {Hf} impurities",
	author="R. Sun and C. Woodward and A. van de Walle",
	journal="Phys. Rev. B",
	volume=95,
	pages="214121",
	year=2017,
	doi="10.1103/PhysRevB.95.214121"
}

@article{hong:yttria,
	author="D. Kapush and S. V. Ushakov and A. Navrotsky and Q.-J. Hong and H. Liu and A. van de Walle",
	title="A combined experimental and theoretical study of enthalpy of phase transition and fusion of yttria
		above 2000 {$^\circ$C} using 'drop-n-catch' calorimetry and first-principles calculations",
	journal="Acta Mater.",
	volume=124,
	pages=204,
	year=2017,
	doi="10.1016/j.actamat.2016.11.003"
}

@article{kadkhodaei:dynstabti,
	author="S. Kadkhodaei and Q.-J. Hong and A. van de Walle",
	title="Free Energy Calculation of Mechanically Unstable but Dynamically Stabilized bcc Titanium",
	journal="Phys. Rev. B",
	volume=95,
	pages="064101",
	year=2017,
	doi="10.1103/PhysRevB.95.064101"
}

@article{ravi:TiVNbTa,
	title="First-principles study of phase equilibrium in {Ti-V}, {Ti-Nb}, and {Ti-Ta} alloys",
	author="R. Chinnappan and B. K. Panigrahi and A. van de Walle",
	journal="Calphad",
	volume="54",
        pages=125,
        year=2016,
	doi="10.1016/j.calphad.2016.07.001"
}

@article{jong:planarsqs,
	title="Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach",
	author="M. de Jong and L. Qi and D. L. Olmsted and A. van de Walle and M. Asta",
	journal="Phys. Rev. B",
	volume=93,
	pages="094101",
	year=2016,
	doi="10.1103/PhysRevB.93.094101"
}

@article{sun:auto,
        title="Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo",
        author="R. Sun and A. van de Walle",
        journal="Calphad",
        volume=53,
        pages=20,
        year=2016,
	doi="10.1016/j.calphad.2016.02.005"
}

@article{hong:sluschi,
	author="Q.-J. Hong and A. van de Walle",
	title="A User Guide for {SLUSCHI} (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces)",
	journal="Calphad",
	volume=52,
	pages=88,
	year=2016,
	doi="10.1016/j.calphad.2015.12.003"
}

@incollection{tiwary:amdreview,
	author="P. Tiwary and A. van de Walle",
	title="A review of enhanced sampling approaches for accelerated molecular dynamics",
	booktitle="Multiscale materials modeling for nanomechanics",
	editor="G. Tucker and C. Weinberger",
	publisher="Springer",
	year=2016,
	doi="10.1007/978-3-319-33480-6\_6"
}

@article{avdw:funstab,
	author="A. van de Walle and Q.-J. Hong and S. Kadkhodaei and R. Sun",
	title="The free energy of mechanically unstable phases",
	journal="Nature Commun.",
	volume="6",
	pages="7559",
	year=2015,
	doi="10.1038/ncomms8559"
}

@article{hong:highT,
	title="Prediction of the material with highest known melting point from ab initio molecular dynamics calculations",
	author="Q.-J. Hong and A. van de Walle",
	journal="Phys. Rev. B Rapid Communications",
	volume="92",
	pages="020104(R)",
	year=2015,
	doi="10.1103/PhysRevB.92.020104"
}

@article{jong:reico,
	title="Electronic Origins of Anomalous Twinning in Hexagonal Close Packed Transition Metals",
	author="M. M. de Jong and J. Kacher and M.H.F. Sluiter and L. Qi and D.L. Olmsted and A. van de Walle and J. W. Morris and A.M. Minor and M. D. Asta",
	journal="Phys. Rev. Lett.",
	volume="115",
	pages="065501",
	year=2015,
	doi="10.1103/PhysRevLett.115.065501"
}

@article{miljacic:Taeos,
	title="Equation of state of solid, liquid and gaseous tantalum from first principles",
	author="L. Miljacic and S. Demers and Q.-J. Hong and A. van de Walle",
	journal="Calphad",
	volume="51",
	pages="133",
	year=2015,
	doi="10.1016/j.calphad.2015.08.005"
}

@article{hong:lzo,
	author="Q.-J. Hong and S. V. Ushakov and A. Navrotsky and A. van de Walle",
	title="Combined computational and experimental investigation of the refractory properties of {La$_2$Zr$_2$O$_7$}",
	journal="Acta Mater.",
	volume=84,
	pages="275--282",
	year=2015,
	doi="10.1016/j.actamat.2014.10.026"
}

@article{avdw:meltpersp,
	author="A. van de Walle",
	title="Simulations provide a rare look at real melting (in ``Perspectives'')",
	journal="Science",
	volume="346",
	pages="704",
	year=2014,
	doi="10.1126/science.1259685"
}

@article{woodward:nial,
	title="First-Principles Study of Interfacial Boundaries in {Ni-Ni$_3$Al}",
	author="C. Woodward and A. van de Walle and M. D. Asta and D. Trinkle",
	journal="Acta Mater.",
	volume="75",
	pages="60--70",
	year=2014,
	doi="10.1016/j.actamat.2014.04.056"
}

@article{avdw:harm,
	title="Ab initio calculation of anisotropic interfacial excess free energies",
	author="A. van de Walle and B. G. Chirranjeevi and S. Demers and Q.-J. Hong and A. Kowalski and L. Miljacic and G. S. Pomrehn and P. Tiwary",
	journal="Phys. Rev. B",
	volume="89",
	pages="184101",
	year=2014,
	doi="10.1103/PhysRevB.89.184101"
}

@article{dalash:adapce,
	title="Adaptive cluster expansions and redox-dependent atomic ordering",
	author="P. Dalach and D. E. Ellis and A. van de Walle",
	journal="Comp. Mater. Sci.",
	volume=83,
	pages=207,
	year=2014,
	doi="10.1016/j.commatsci.2013.10.013"
}

@article{pomrehn:zintl,
	title="Defect-Driven Properties in {AZn$_2$Sb$_2$} {Z}intl Phases {(A=Ca, Sr, Eu, Yb)}",
	author="G. S. Pomrehn and A. Zevalkink and A. van de Walle and G. J. Snyder",
	journal="Angew. Chem. Int. Ed.",
	volume="53",
	year=2014,
	doi="10.1002/anie.201311125"
}

@article{avdw:jomatat,
	author="A. van de Walle",
	title="{M}ethods for First-Principles Alloy Thermodynamics",
	journal="JOM - J. Min. Met. Mat. S.",
	volume="65",
	pages="1523--1532",
	year=2013,
	doi="10.1007/s11837-013-0764-3"
}

@article{avdw:mcsqs,
	title="Efficient stochastic generation of Special Quasirandom Structures",
	author="A. van de Walle and P. Tiwary and M. M. de Jong and D. L. Olmsted and M. D. Asta and A. Dick and D. Shin and Y. Wang and L.-Q. Chen and Z.-K. Liu",
	journal="Calphad",
	volume=42,
	pages="13--18",
	year=2013,
	doi="10.1016/j.calphad.2013.06.006"
}

@article{hong:fastmelt,
	title="Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures",
	author="Q.-J. Hong and A. van de Walle",
	journal="J. Chem. Phys.",
	volume="139",
	pages="094114",
	year=2013,
	doi="10.1063/1.4819792"
}

@article{tiwary:sisyphus,
	title="Accelerated Molecular Dynamics simulations through stochastic iterations and collective variable based basin identification",
	author="P. Tiwary and A. van de Walle",
	journal="Phys. Rev. B",
	volume=87,
	pages=094304,
	year=2013,
	doi="10.1103/PhysRevB.87.094304"
}

@misc{avdw:sisyphuscode,
	author="P. Tiwary and A. van de Walle",
	title="SISYPHUS (Stochastic Iterations to Strengthen the Yield of Path Hopping over Upper States)",
	howpublished="http://alum.mit.edu/www/avdw/sisyphus.html",
	year=2013
}

@techreport{tiwary:disloentro,
	title="Realistic time-scale fully atomistic simulations of surface nucleation of dislocations in pristine nanowires",
	author="P. Tiwary and A. van de Walle",
	type="Under revision, available at http://arxiv.org/abs/1202.4796",
	year=2012
}

@article{dejong:restel,
	title="First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys",
	author="M. M. de Jong and D. L. Olmsted and A. van de Walle and M. D. Asta",
	journal="Phys. Rev. B",
	volume=86,
	pages="224101",
	year=2012,
	doi="10.1103/PhysRevB.86.224101"
}

@article{demers:ZnP,
	title="Intrinsic defects and dopability of zinc phosphide",
	author="S. Demers and A. van de Walle",
	journal="Phys. Rev. B",
	volume=85,
	pages="195208",
	year=2012,
	doi="10.1103/PhysRevB.85.195208"
}

@article{bg:ceria,
	title="Ab initio thermodynamics of intrinsic oxygen vacancies in ceria",
	author="B. G. Chirranjeevi and A. van de Walle",
	journal="Phys. Rev. B",
	volume=86,
	pages="134117",
	year=2012,
	doi="10.1103/PhysRevB.86.134117"
}

@article{hong:widom,
	title="Direct First-principles Chemical Potential Calculations of Liquids",
	author="Q.-J. Hong and A. van de Walle",
	journal="J. Chem. Phys.",
	volume=137,
	pages="094114",
	year=2012,
	doi="10.1063/1.4749287"
}

@article{dalach:perov,
	title="First-principles thermodynamic modeling of lanthanum chromate perovskites",
	author="P. Dalach and D. E. Ellis and A. van de Walle",
	journal="Phys. Rev. B",
	volume=85,
	pages="014108",
	year=2012,
	doi="10.1103/PhysRevB.85.014108"
}

@article{ravi:NbTaV,
	title="First-principles calculation of phase equilibrium of {V-Nb}, {V-Ta}, and {Nb-Ta} alloys",
	author="C. Ravi and B. K. Panigrahi and M. C. Valsakumar and A. van de Walle",
	journal="Phys. Rev. B",
	volume=85,
	pages=054202,
	year=2012,
	doi="10.1103/PhysRevB.85.054202"
}

@article{burton:HfO,
	title="First Principles Phase Diagram Calculations for the Octahedral-Interstitial System {HfO$_{x}$}, {$0 \leq x \leq 1/2$}",
	author="B. P. Burton and A. van de Walle",
	journal="Calphad",
	volume=37,
	pages="151--157",
	year=2012,
	doi="10.1016/j.calphad.2011.12.011"
}

@article{wang:bccrefrac,
	title="Ab initio calculations of the melting temperatures of refractory bcc metals",
	author="L. G. Wang and A. van de Walle",
	journal="Phys. Chem. Chem. Phys.",
	volume=14,
	pages=1529,
	year=2012,
	doi="10.1039/c1cp23036k"
}

@article{burton:ZrO,
	title="First Principles Phase Diagram Calculations for the Octahedral-Interstitial System {ZrO$_X$}, {$0 \leq X \leq 1/2$}",
	author="B. P. Burton and A. van de Walle and H. T. Stokes",
	journal="J. Phys. Soc. Jpn.",
	volume="81",
	pages="014004",
	year=2012,
	doi="10.1143/JPSJ.81.014004"
}

@article{tiwary:mcmd,
	title="Hybrid deterministic and stochastic approach for efficient long time scale atomistic simulations",
	author="P. Tiwary and A. van de Walle",
	journal="Phys. Rev. B",
	volume=84,
	pages="100301(R)",
	year=2011,
	doi="10.1103/PhysRevB.84.100301"
}

@article{wang:Wmelt,
	title="Melting temperature of tungsten from two ab initio approaches",
	author="L. G. Wang and A. van de Walle and D. Alf{\`{e}}",
	journal="Phys. Rev. B",
	volume=84,
	pages=092102,
	year=2011,
	doi="10.1103/PhysRevB.84.092102"
}

@article{pomrehn:zn8sb7,
	title="Predicted electronic and thermodynamic properties of a newly discovered {Zn$_8$Sb$_7$} phase",
	author="G. S. Pomrehn and E. S. Toberer and G. J. Snyder and A. van de Walle",
	journal="J. Am. Chem. Soc.",
	volume="133",
	pages="11255",
	year=2011,
	doi="10.1021/ja202458n"
}

@article{burton:345,
	title="First principles phase diagram calculations for the wurtzite-structure quasibinary systems {SiC-AlN}, {SiC-GaN} and {SiC-InN}",
	author="B. P. Burton and S. Demers and A. van de Walle",
	journal="J. Appl. Phys.",
	volume=110,
	pages="023507",
	year=2011,
	doi="10.1063/1.3602149"
}

@article{pomrehn:zn4sb3,
	title="Entropic Stabilization and Retrograde Solubility in {Zn$_4$Sb$_3$}",
	author="G. S. Pomrehn and E. S. Toberer and G. J. Snyder and A. van de Walle",
	journal="Phys. Rev. B",
	volume=83,
	pages="094106",
	year=2011,
	doi="10.1103/PhysRevB.83.094106"
}

@article{tiwary:moxpot,
	title="Interatomic potentials for mixed oxide and advanced nuclear fuels",
	author="P. Tiwary and A. van de Walle and B. Jeon and N. Gronbech-Jensen",
	journal="Phys. Rev. B",
	volume=83,
	pages="094104",
	year=2011,
	doi="10.1103/PhysRevB.83.094104"
}

@article{avdw:adiab,
	title="A Method for Locating Low-Energy Solutions within {DFT+U}",
	author="B. Meredig and A. Thompson and H.A. Hansen and C. Wolverton and A. van de Walle",
	journal="Phys. Rev. B",
	volume=82,
	pages="195128",
	year=2010,
	doi="10.1103/PhysRevB.82.195128"
}

@article{dalach:zirconia,
	title="First Principles Thermodynamic Modeling of Atomic Ordering in Yttria-Stabilized Zirconia",
	author="P. Dalach and  D. E. Ellis and A. van de Walle",
	journal="Phys. Rev. B",
	volume=82,
	pages="144117",
	year=2010,
	doi="10.1103/PhysRevB.82.144117"
}

@article{vinograd:mixing,
	title="Thermodynamics of mixing in the ternary rhombohedral carbonate solid solution, {(Ca$_x$Mg$_y$Mn$_{1-x-y}$)CO$_3$}, from atomistic simulations",
	author="V.L. Vinograd and N. Paulsen and B. Winkler and A. van de Walle",
	journal="Calphad",
	volume=34,
	pages=113,
	year=2010,
	doi="10.1016/j.calphad.2010.01.002"
}

@article{cockayne:bayes,
	title="Building effective models from scarce but accurate data: Application to an alloy cluster expansion model",
	author="E. Cockayne and A. van de Walle",
	journal="Phys. Rev. B",
	volume=81,
	pages="012104",
	year=2010,
	doi="10.1103/PhysRevB.81.012104"
}

@article{ravi:VN,
	title="Cluster Expansion-Monte Carlo Study of Phase Stability of Vanadium Nitrides",
	author="C. Ravi and A. van de Walle and B. K. Panigrahi and H. K. Sahu and M. C. Valsakumar",
	journal="Phys. Rev. B",
	volume=81,
	pages="104111",
	year=2010,
	doi="10.1103/PhysRevB.81.104111"
}

@incollection{avdw:fpat,
	title="{F}irst-principles Alloy Thermodynamics",
	author="A. van de Walle",
	booktitle="Multiscale Modeling: From Atoms to Devices",
	editor="P. Derosa and T. Cagin",
	publisher="CRC press",
	year=2010
}

@article{chepulskii:fept,
	author="R. V. Chepulskii and W. H. Butler and A. van de Walle and S. Curtarolo",
	title="Surface segregation in nanoparticles from first principles: The case of {FePt}",
	journal="Scripta Materialia",
	volume=62,
	pages="179",
	year=2010,
	doi="10.1016/j.scriptamat.2009.10.019"
}

@article{tiwary:zbl,
	title="Ab Initio Construction of Interatomic Potentials for Uranium Dioxide Across all Interatomic Distances",
	author="P. Tiwary and A. van de Walle and N. Gronbech Jensen",
	journal="Phys. Rev. B",
	volume=80,
	pages="174302",
	year=2009,
	doi="10.1103/PhysRevB.80.174302"
}

@article{avdw:atat2,
	author="A. van de Walle",
	title="{M}ulticomponent multisublattice alloys, nonconfigurational entropy and other additions to the {A}lloy {T}heoretic {A}utomated {T}oolkit",
	journal="Calphad",
	volume=33,
	pages="266--278",
	year=2009,
	doi="10.1016/j.calphad.2008.12.005"
}

@article{benedek:pourbaix,
	title="Pourbaix-like phase diagram for lithium manganese spinels in acid",
	author="R. Benedek and M. M. Thackeray and A. van de Walle",
	journal="J. Mat. Chem.",
	volume=20,
	pages="369",
	year=2009,
	doi="10.1039/B913226K"
}

@article{adjaoud:ss,
	title="First-principles phase diagram calculations for the {HfC--TiC}, {ZrC--TiC}, and {HfC--ZrC} solid solutions",
	author="O. Adjaoud and G. Steinle-Neumann and B.P. Burton and A. van de Walle",
	journal="Phys. Rev. B",
	volume=80,
	pages="134112",
	year=2009,
	doi="10.1103/PhysRevB.80.134112"
}

@article{avdw:gce,
	title="A complete representation of structure-property relationships in crystals",
	author="A. van de Walle",
	journal="Nat. Mater.",
	volume=7,
	pages="455--458",
	year=2008,
	doi="10.1038/nmat2190"
}

@article{benedek:acid,
	title="Reaction free energies of acid attack of lithium cobaltate",
	author="R. Benedek and A. van de Walle",
	journal="Journal of the Electrochemical Society",
	volume=155,
	pages="A711",
	year=2008,
	doi="10.1149/1.2954958"
}

@article{benedek:exch,
	title="Free energy for protonation reaction in lithium-ion battery cathode materials",
	author="R. Benedek and M. M. Thackeray and A. van de Walle",
	journal="Chem. Mater.",
	volume="20",
	pages="5485",
	year=2008,
	doi="10.1021/cm703042r"
}

@article{ghosh:sqsce,
	title="First-principles calculations of properties of bcc, fcc and hcp solid solutions in {Al-TM} ({TM = Ti, Zr, Hf})
		systems: A comparison between cluster expansion and supercell methods",
	author="G. Ghosh and A. van de Walle and M. D. Asta",
	journal="Acta Mater.",
	volume=56,
	pages="3202",
	year=2008,
	doi="10.1016/j.actamat.2008.03.006"
}

@article{avdw:smceo2,
	author="A. van de Walle and D. Ellis",
	title="First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices",
	journal="Phys. Rev. Lett.",
	volume=98,
	pages="266101",
	year=2007,
	doi="10.1103/PhysRevLett.98.266101"
}

@article{shin:ternsqs,
	title="First-principles study of ternary fcc solution phases from
	  special quasirandom structures",
	author="D. Shin and A. van de Walle and Y. Wang and Z.-K. Liu",
	journal="Phys. Rev. B",
	volume="76",
	pages="144204",
	year=2007,
	doi="10.1103/PhysRevB.76.144204"
}

@article{lanier:stoc6x2,
	author="C. H. Lanier and A. van de Walle and N. Erdman and E. Landree and O. Warschkow and A. Kazimirov and K. R. Poeppelmeier and J. Zegenhagen and M. D. Asta and L. D. Marks",
	title="The c(6x2) reconstruction on the {SrTiO$_3$} (001) Surface",
	journal="Phys. Rev. B",
	volume="76",
	pages="045421",
	year=2007,
	doi="10.1103/PhysRevB.76.045421"
}

@article{liu:cdtfc,
	author="J. Z. Liu and G. Ghosh and A. van de Walle and M. D. Asta",
	title="Transferable force-constant modeling of vibrational thermodynamic
	       properties in fcc-based {Al-TM (TM = Ti, Zr, Hf)} alloys",
	journal="Phys. Rev. B",
	volume=75,
	pages="104117",
	year="2007",
	doi="10.1103/PhysRevB.75.104117"
}

@article{ghosh:AlZnTi,
	title="First-Principles Phase Stability Calculations of Pseudobinary 
		Alloys of {(Al,Zn)$_3$Ti} with {L1$_2$}, {DO$_{22}$} and {DO$_{23}$} Structures",
	author="G. Ghosh and A. van de Walle and M. D. Asta",
        journal="J. Phase Equilib. Diff.",
        volume=28,
        pages="9",
	year="2007",
	doi="10.1007/s11669-006-9007-4"
}

@article{burton:AlGaInN,
	title="First Principles Phase Diagram Calculations for the Wurtzite-Structure Systems {AlN-GaN}, {AlN-InN} and {GaN-InN}",
	author="B. Burton and A. van de Walle and U. Kattner",
	journal="J. Appl. Phys.",
	volume="100",
	pages="113528",
	year="2006",
	doi="10.1063/1.2372309"
}

@article{shin:hcpsqs,
	title="Thermodynamic properties of binary HCP solution phases from special quasirandom structures",
	author="D. Shin and R. Arroyave and Z.-K. Liu and A. van de Walle",
	journal="Phys. Rev. B",
	volume=74,
	pages="024204",
	year="2006",
	doi="10.1103/PhysRevB.74.024204"
}

@article{arroyave:znzr,
	author="R. Arroyave and A. van de Walle and Z.-K. Liu",
	title="First-principles Calculations of the {Zn-Zr} System",
	journal="Acta Mater.",
	volume="54",
	pages="473",
	year="2006",
	doi="10.1016/j.actamat.2005.09.018"
}

@article{avdw:naclkcl,
	title="First Principles Phase Diagram Calculations for the System {NaCl-KCl}: the role of excess vibrational entropy.",
	author="B.P. Burton and A. van de Walle",
	journal="Chem. Geol.",
	volume=225,
	pages="222",
	year="2006",
	doi="10.1016/j.chemgeo.2005.08.016"
}

@article{avdw:hart,
	title="Genesis of crystal structures (in ``news and views'')",
	author="A. van de Walle",
	journal="Nat. Mater.",
	volume="4",
	pages="362",
	year="2005",
	doi="doi:10.1038/nmat1378"
}

@incollection{avdw:amape,
	title="Ab initio Modeling Of Alloy Phase Equilibria",
	author="A. van de Walle and G. Ghosh and M. D. Asta",
	booktitle="Applied Computational Materials Modeling: Theory, Simulation and Experiment",
	editor="G. Bozzolo and R.D. Noebe and P. Abel",
	publisher="Kluwer Academic Publishers",
	year="2005",
	doi="10.1007/978-0-387-34565-9\_1"
}

@incollection{avdw:fpmpe,
	title="First-Principles Modeling Of Phase Equilibria",
	author="A. van de Walle and M. D. Asta",
	booktitle="Handbook of Materials Modeling",
	volume="Part A",
	editor="S. Yip",
	publisher="Springer",
	address="Dordrecht, the Netherlands",
	year="2005",
	doi="10.1007/978-1-4020-3286-8\_17"
}

@article{zliu:tensor,
	author="J. Z. Liu and A. van de Walle and G. Ghosh and M. D. Asta",
	title="Structure, energetics, and mechanical stability of {Fe-Cu} bcc alloys from first-principles calculations",
	journal="Phys. Rev. B",
	volume=72,
	pages="144109",
	year="2005",
	doi="10.1103/PhysRevB.72.144109"
}

@article{benedek:phpref,
	title="Partitioning of solutes in multiphase {TiAl} alloys",
	author="R. Benedek and A. van de Walle and S. Gerstl and M. D. Asta and D. N. Seidman and C. Woodward",
	journal="Phys. Rev. B",
	volume="71",
	pages="094201",
	year="2005",
	doi="10.1103/PhysRevB.71.094201"
}

@article{avdw:culi,
	title="First-Principles Calculation of the {Cu-Li} Phase Diagram",
	author="A. van de Walle and Z. Moser and W. Gasior",
	journal="Arch. Metall. Mater.",
	volume="49",
	pages="535",
	year="2004",
	url="http://resolver.caltech.edu/CaltechAUTHORS:20110822-131811446"
}

@article{beck:gewl,
	title="Surface energetics and structure of the {Ge} wetting layer on {Si} (100)",
	author="M. J. Beck and A. van de Walle and M. D. Asta",
	journal="Phys. Rev. B",
	volume="70",
	pages="205337",
	year="2004",
	doi="10.1103/PhysRevB.70.205337"
}

@article{avdw:gesi,
	author="A. van de Walle and M. D. Asta and P. W. Voorhees",
	title="First-principles calculation of the effect of strain on the diffusion of {Ge} adatoms on {Si} and {Ge} (001) surfaces",
	journal="Phys. Rev. B",
	volume="67",
	pages="041308(R)",
	year="2003",
	doi="10.1103/PhysRevB.67.041308"
}

@article{wu:svsl,
	author="E. Wu and G. Ceder and A. van de Walle",
	title="Using bond-length-dependent transferable force constants to predict vibrational entropies in {Au-Cu}, {Au-Pd}, and {Cu-Pd} alloys",
	journal="Phys. Rev. B",
	volume=67,
	pages="134103",
	year="2003",
	doi="10.1103/PhysRevB.67.134103"
}

@article{burton:caco3,
	author="B. Burton and A. van de Walle",
	title="First-Principles-Based Calculations of the {CaCO$_3$-MgCO$_3$} and {CdCO$_3$-MgCO$_3$} Subsolidus Phase Diagrams",
	journal="Phys. Chem. Miner.",
	volume=30,
	pages="88",
	year="2003",
	doi="10.1007/s00269-002-0294-y"
}

@article{morgan:mno2,
	title="First-principles study of magnetism in spinel {MnO$_2$}",
	author="D. Morgan and B. Wang and G. Ceder and A. van de Walle",
	journal="Phys. Rev. B",
	volume=67,
	pages="134404",
	year="2003",
	doi="10.1103/PhysRevB.67.134404"
}

@article{balachandra:MnO2,
	author="D. Balachandran and D. Morgan and G. Ceder and A. van de Walle",
	title="First-principles study of the structure of stoichiometric and {M}n-deficient {MnO$_2$}",
	journal="J. of Solid State Chem.",
	volume="173",
	pages="462",
	year="2003",
	doi="10.1016/S0022-4596(03)00023-9"
}

@article{avdw:vibrev,
	title="The Effect of Lattice Vibrations on Substitutional Alloy Thermodynamics",
	author="A. van de Walle and G. Ceder",
	journal="Rev. Mod. Phys.",
	volume=74,
	pages="11--45",
	year="2002",
	doi="10.1103/RevModPhys.74.11"
}

@article{avdw:atat,
	author="A. van de Walle and M. D. Asta and G. Ceder",
	title="{T}he {A}lloy {T}heoretic {A}utomated {T}oolkit: {A} User Guide",
	journal="Calphad",
	volume=26,
	pages="539--553",
	year="2002",
	doi="10.1016/S0364-5916(02)80006-2"
}

@article{avdw:maps,
	author="A. van de Walle and G. Ceder",
	title="Automating First-Principles Phase Diagram Calculations",
	journal="J. Phase Equilib.",
	volume=23,
	pages="348--359",
	year="2002",
	doi="10.1361/105497102770331596"
}

@article{avdw:emc2,
	author="A. van de Walle and M. D. Asta",
	title="Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams",
	journal="Model. Simul. Mater. Sc.",
	volume=10,
	pages="521",
	year="2002",
	doi="10.1088/0965-0393/10/5/304"
}

@article{avdw:apbtial,
	author="A. van de Walle and M. D. Asta",
	title="First-Principle Investigation of Perfect and Diffuse Anti-Phase Boundaries in
	 HCP-Based {Ti-Al} Alloys",
	journal="Metallurgical and Materials Transactions A",
	volume="33A",
	pages="735",
	year="2002",
	doi="10.1007/s11661-002-0139-9"
}

@article{ghosh:hfnb,
	author="G. Ghosh and A. van de Walle and M. D. Asta and G.B. Olson",
	title="Phase Stability of the {Hf-Nb} System: From First-Principles to {CALPHAD}",
	journal="Calphad",
	volume=26,
	pages="491",
	year="2002",
	doi="10.1016/S0364-5916(02)80003-7"
}

@inproceedings{morgan:ptdef,
	author="D. Morgan and D. Balachandran and G. Ceder and A. van de Walle",
	title="A Drastic Influence of Point Defects on Phase Stability in {MnO$_2$}",
	pages="DD2.8-1",
	crossref="mrsfall2002",
	doi="10.1557/PROC-755-DD2.8"
}

@proceedings{mrsfall2002,
	title="MRS Proceedings",
	booktitle="MRS Proceedings",
	editor="M. Greenblatt and M.A. Alario-Franco and M.S. Whittingham and G. Rohrer",
	volume="755",
	year="2002"
}

@article{harish:soliq,
	author="H. Ramalingam and M. D. Asta and A. van de Walle and J. J. Hoyt",
	title="Atomic-scale simulation study of equilibrium solute adsorption at alloy solid-liquid interfaces",
	journal="Interface Science",
	volume=10,
	pages="149",
	year="2002",
	doi="10.1023/A:1015889313170"
}

@misc{avdw:atatcode,
	author="A. van de Walle",
	title="The {A}lloy {T}heoretic {A}utomated {T}oolkit ({ATAT})",
	howpublished="http://alum.mit.edu/www/avdw/atat/",
	year="2001"
}

@misc{avdw:mapscode,
	author="A. van de Walle",
	title="{MIT} {A}b-initio {P}hase {S}tability ({MAPS}) code",
	type="Computer program",
	institution="Massachusetts Institute of Technology",
	url="http://alum.mit.edu/www/avdw/atat/",
	year="2001"
}

@misc{avdw:emc2code,
	author="A. van de Walle",
	title="{E}asy {M}onte {C}arlo {C}ode {(Emc2)}",
	type="Computer program",
	institution="Northwestern University",
	url="http://alum.mit.edu/www/avdw/atat/",
	year="2001"
}

@misc{avdw:atatforum,
	author="A. van de Walle",
	title="The {ATAT} User Forum",
	institution="Brown University",
	howpublished="http://alum.mit.edu/www/avdw/forum/",
	year="2014"
}

@article{avdw:pd3v,
	author="A. van de Walle and G. Ceder",
	title="First-principles computation of the vibrational
             entropy of ordered and disordered {Pd$_3$V}",
	journal="Phys. Rev. B",
	volume="61",
	pages="5972",
	year="2000",
	doi="10.1103/PhysRevB.61.5972"
}

@article{morgan:aruba,
	author="D. Morgan and A. van de Walle and G. Ceder and J. D. Althoff and D. de Fontaine",
	title="Vibrational thermodynamics: coupling of chemical order and size effects",
	journal="Modelling Simul. Mater Sci Eng.",
	volume="8",
	pages="295",
	year="2000",
	doi="10.1088/0965-0393/8/3/310"
}

@article{avdw:lda-p,
	author="A. van de Walle and G. Ceder",
	title="Correcting Overbinding in {LDA} Calculations",
	journal="Phys. Rev. B",
	volume=59,
	pages="14992",
	year="1999",
	doi="10.1103/PhysRevB.59.14992"
}

@article{avdw:ni3al,
	title="First-principles computation of the vibrational entropy of ordered and disordered {Ni$_3$Al}",
	author="A. van de Walle and G. Ceder and U. V. Waghmare",
	journal="Phys. Rev. Lett.",
	volume=80,
	pages="4911",
	year="1998",
	doi="10.1103/PhysRevLett.80.4911"
}

@article{avdw:carbonblack,
	author="A. van de Walle and C. Tricot and M. Gerspacher",
	title="Modeling Carbon Black Reinforcement in Rubber Compound",
	journal="Kautschuk Gummi Kunststoffe",
	volume=49,
	pages="172",
	year="1996",
	url="http://resolver.caltech.edu/CaltechAUTHORS:20120202-132629504"
}