@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", avdwhtml={Download: \htmladdnormallink{[from eprint archive]}{http://arxiv.org/abs/0906.1608} \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1016/j.calphad.2008.12.005}}, year=2009 } @article{avdw:atat, author="A. van de Walle and M. Asta and G. Ceder", title="{{}}{T}he {A}lloy {T}heoretic {A}utomated {T}oolkit: {A} User Guide", journal="Calphad", volume=26, pages="539", year="2002", avdwhtml={Download: \htmladdnormallink{[from e-print archive]}{http://arxiv.org/abs/cond-mat/0212159} \htmladdnormallink{[from ScienceDirect]}{http://dx.doi.org/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", year="2002", avdwhtml={Download: \htmladdnormallink{[from e-print archives]}{http://arXiv.org/abs/cond-mat/0201511} \htmladdnormallink{[PDF 1173 KB]}{papers/jpe_lores.pdf} \htmladdnormallink{[PDF 2701 KB]}{papers/jpe_hires.pdf} \htmladdnormallink{[from DOI]}{http://dx.doi.org/10.1361/105497102770331596} \htmladdnormallink{[paper errata (preprint ok)]}{papers/mapserr.pdf}} } @article{avdw:emc2, author="A. van de Walle and M. 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", avdwhtml={Download: \htmladdnormallink{[from e-print archives]}{http://arXiv.org/abs/cond-mat/0201473} \htmladdnormallink{[from MSMSE online]}{http://stacks.iop.org/MSMSE/10/521}} } @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", year=2013, avdwhtml={Download: \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1016/j.calphad.2013.06.006}} } @article{avdw:funstab, author="A. van de Walle and Q. Hong and S. Kadkhodaei and R. Sun", title="The free energy of mechanically unstable phases", journal="Nature Commun.", volume="6", pages="7559", year=2015, avdwhtml={Download: \htmladdnormallink{[DOI]}{http://dx.doi.org/10.1038/ncomms8559}} } @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", year=2013, avdwhtml={Download: \htmladdnormallink{[From doi]}{http://dx.doi.org/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", year="2008", avdwhtml={Download: \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1038/nmat2200} \htmladdnormallink{[Featured on cover]}{http://www.nature.com/nmat/journal/v7/n6/index.html} \htmladdnormallink{[See associated ``News and Views'' piece by Gus Hart]}{http://dx.doi.org/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", avdwhtml={Download: \htmladdnormallink{[from PRL online]}{http://link.aps.org/abstract/PRL/v98/e266101}} } @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, avdwhtml={Download: \htmladdnormallink{[from eprint archive]}{http://arxiv.org/abs/0908.0659} \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1103/PhysRevB.81.012104}} } @article{avdw:harm, title="Ab initio calculation of anisotropic interfacial excess free energies", author="A. van de Walle and C. Balaji Gopal and S. Demers and Q. Hong and A. Kowalski and L. Miljacic and G. Pomrehn and P. Tiwary", journal="Phys. Rev. B", volume="89", pages="184101", year=2014, avdwhtml={Download: \htmladdnormallink{[from eprint archive]}{http://arxiv.org/abs/1301.0168} \htmladdnormallink{[From doi]}{http://dx.doi.org/10.1103/PhysRevB.89.184101}} }