@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{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: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{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: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{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{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{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{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{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: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{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{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"
}

@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
}