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C. Woodward, A. van de Walle, M. Asta, and D. Trinkle.
First-principles study of interfacial boundaries in Ni-Ni$_3$Al.
Acta Mater., Forthcoming, 2014.

Q.-J. Hong, S. V. Ushakov, A. Navrotsky, and A. van de Walle.
Combined computational and experimental investigation of the refractory properties of La$_2$Zr$_2$O$_7$.
Acta Mater., Submitted, 2014.

A. van de Walle, C. Balaji Gopal, S. Demers, Q. Hong, A. Kowalski, L. Miljacic, G. Pomrehn, and P. Tiwary.
Ab initio calculation of anisotropic interfacial excess free energies.
Phys. Rev. B, 89:184101, 2014.
Download: [from eprint archive] [From doi].

P. Dalach, D. E. Ellis, and A. van de Walle.
Adaptive cluster expansions and redox-dependent atomic ordering.
Comp. Mater. Sci., 83:207, 2014.
Download: [From doi].

G. S. Pomrehn, A. Zevalkink, A. van de Walle, and G. J. Snyder.
Defect-driven properties in AZn$_2$Sb$_2$ Zintl phases (A=Ca, Sr, Eu, Yb).
Angew. Chem. Int. Ed., 53, 2014.
Download: [From doi].

A. van de Walle.
Methods for first-principles alloy thermodynamics.
JOM - J. Min. Met. Mat. S., 65:1523, 2013.
Download: [From doi].

A. van de Walle, P. Tiwary, M. M. de Jong, D. L. Olmsted, M. D. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, and Z.-K. Liu.
Efficient stochastic generation of special quasirandom structures.
Calphad, 42:13, 2013.
Download: [From doi].

Q. Hong and A. van de Walle.
Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures.
J. Chem. Phys., 139:094114, 2013.
Download: [From doi].

P. Tiwary and A. van de Walle.
Accelerated molecular dynamics simulations through stochastic iterations and collective variable based basin identification.
Phys. Rev. B, 87:094304, 2013.
Download: [from eprint archive] [From doi].

M. de Jong, D. L. Olmsted, A. van de Walle, and M. Asta.
First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys.
Phys. Rev. B, 86:224101, 2012.
Download: [From doi].

S. Demers and A. van de Walle.
Intrinsic defects and dopability of zinc phosphide.
Phys. Rev. B, 85:195208, 2012.
Download: [From doi].

B. G. Chirranjeevi and A. van de Walle.
Ab initio thermodynamics of intrinsic oxygen vacancies in ceria.
Phys. Rev. B, 86:134117, 2012.
Download: [from eprint archive] [From doi].

Q. Hong and A. van de Walle.
Direct first-principles chemical potential calculations of liquids.
J. Chem. Phys., 137:094114, 2012.
Download: [From doi].

P. Dalach, D. E. Ellis, and A. van de Walle.
First-principles thermodynamic modeling of lanthanum chromate perovskites.
Phys. Rev. B, 85:014108, 2012.

C. Ravi, B. K. Panigrahi, M. C. Valsakumar, and A. van de Walle.
First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys.
Phys. Rev. B, 85:054202, 2012.

B. P. Burton and A. van de Walle.
First principles phase diagram calculations for the octahedral-interstitial system HfO$_{x}$, $0 \leq x \leq 1/2$.
Calphad, 37:151-157, 2012.
Download: [from eprint archive].

L. G. Wang and A. van de Walle.
Ab initio calculations of the melting temperatures of refractory bcc metals.
Phys. Chem. Chem. Phys., 14:1529, 2012.
Download: [From doi].

B. P. Burton, A. van de Walle, and H. T. Stokes.
First principles phase diagram calculations for the octahedral-interstitial system ZrO$_X$, $0 \leq X \leq 1/2$.
J. Phys. Soc. Jpn., 81:014004, 2012.
Download: [from eprint archive] [From doi].

P. Tiwary and A. van de Walle.
Hybrid deterministic and stochastic approach for efficient long time scale atomistic simulations.
Phys. Rev. B, 84:100301(R), 2011.
Download: [from eprint archive] [From doi].

L. G. Wang, A. van de Walle, and D. Alfè.
Melting temperature of tungsten from two ab initio approaches.
Phys. Rev. B, 84:092102, 2011.
Download: [From doi].

G. Pomrehn, E. Toberer, G. Snyder, and A. van de Walle.
Predicted electronic and thermodynamic properties of a newly discovered Zn$_8$Sb$_7$ phase.
J. Am. Chem. Soc., 133:11255, 2011.
Download: [From doi].

B. P. Burton, S. Demers, and A. van de Walle.
First principles phase diagram calculations for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN.
J. Appl. Phys., 110:023507, 2011.
Download: [From doi].

G. S. Pomrehn, E. S. Toberer, G. J. Snyder, and A. van de Walle.
Entropic stabilization and retrograde solubility in Zn$_4$Sb$_3$.
Phys. Rev. B, 83:094106, 2011.
Download: [From doi].

P. Tiwary, A. van de Walle, B. Jeon, and N. Gronbech-Jensen.
Interatomic potentials for mixed oxide and advanced nuclear fuels.
Phys. Rev. B, 83:094104, 2011.
Download: [from eprint archive] [From doi].

B. Meredig, A. Thompson, H.A. Hansen, C. Wolverton, and A. van de Walle.
A method for locating low-energy solutions within DFT+U.
Phys. Rev. B, 82:195128, 2010.
Download: [From doi].

P. Dalach, D. E. Ellis, and A. van de Walle.
First principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia.
Phys. Rev. B, 82:144117, 2010.
Download: [From doi].

V.L. Vinograd, N. Paulsen, B. Winkler, and A. van de Walle.
Thermodynamics of mixing in the ternary rhombohedral carbonate solid solution, (Ca$_x$Mg$_y$Mn$_{1-x-y}$)CO$_3$, from atomistic simulations.
Calphad, 34:113, 2010.
Download: [From doi].

E. Cockayne and A. van de Walle.
Building effective models from scarce but accurate data: Application to an alloy cluster expansion model.
Phys. Rev. B, 81:012104, 2010.
Download: [from eprint archive] [From doi].

C. Ravi, A. van de Walle, B. K. Panigrahi, H. K. Sahu, and M. C. Valsakumar.
Cluster expansion-monte carlo study of phase stability of vanadium nitrides.
Phys. Rev. B, 81:104111, 2010.
Download: [From doi].

A. van de Walle.
First-principles alloy thermodynamics.
In P. Derosa and T. Cagin, editors, Multiscale Modeling: From Atoms to Devices. CRC press, 2010.

R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo.
Surface segregation in nanoparticles from first principles.
Scripta Materialia, 62:179, 2010.
Download: [From doi] [from eprint archive].

P. Tiwary, A. van de Walle, and N. Gronbech Jensen.
Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances.
Phys. Rev. B, 80:174302, 2009.
Download: [from eprint archive] [From doi].

A. van de Walle.
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit.
Calphad, 33:266, 2009.
Download: [from eprint archive] [From doi].

R. Benedek, M. M. Thackeray, and A. van de Walle.
Pourbaix-like phase diagram for lithium manganese spinels in acid.
J. Mat. Chem., 20:369, 2009.
Download: [From doi].

O. Adjaoud, G. Steinle-Neumann, B.P. Burton, and A. van de Walle.
First-principles phase diagram calculations for the HfC-TiC, ZrC-TiC, and HfC-ZrC solid solutions.
Phys. Rev. B, 80:134112, 2009.
Download: [From doi].

A. van de Walle.
A complete representation of structure-property relationships in crystals.
Nat. Mater., 7:455, 2008.
Download: [From doi] [Featured on cover] [See associated ``News and Views'' piece by Gus Hart].

R. Benedek and A. van de Walle.
Reaction free energies of acid attack of lithium cobaltate.
Journal of the Electrochemical Society, 155:A711, 2008.
Download: [From doi].

R. Benedek, M. M. Thackeray, and A. van de Walle.
Reaction free energy for proton-lithium ion exchange in lithium battery cathode materials.
Chem. Mater., 20:5485, 2008.
Download: [From doi].

G. Ghosh, A. van de Walle, and M. Asta.
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.
Acta Mater., 56:3202, 2008.
Download: [From doi].

A. van de Walle and D. Ellis.
First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices.
Phys. Rev. Lett., 98:266101, 2007.
Download: [from PRL online].

D. Shin, A. van de Walle, Y. Wang, and Z.-K. Liu.
First-principles study of ternary fcc solution phases from special quasirandom structures.
Phys. Rev. B, 76:144204, 2007.
Download: [from eprint archive] [from PRB online].

C. H. Lanier, A. van de Walle, N. Erdman, E. Landree, O. Warschkow, A. Kazimirov, K. R. Poeppelmeier, J. Zegenhagen, M. Asta, and L. D. Marks.
The c(6x2) reconstruction on the SrTiO$_3$ (001) surface.
Phys. Rev. B, 76:045421, 2007.
Download: [from e-print archive] [from PRB online].

J. Z. Liu, G. Ghosh, A. van de Walle, and M. Asta.
Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based Al-TM (TM = Ti, Zr, Hf) alloys.
Phys. Rev. B, 75:104117, 2007.
Download: [From doi].

G. Ghosh, A. van de Walle, and M. Asta.
First-principles phase stability calculations of pseudobinary alloys of (Al,Zn)$_3$Ti with L1$_2$, DO$_{22}$ and DO$_{23}$ structures.
J. Phase Equilib. Diff., 28:9, 2007.
Download: [PDF] [From doi].

B. Burton, A. van de Walle, and U. Kattner.
First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, AlN-InN and GaN-InN.
J. Appl. Phys., 100:113528, 2006.
Download: [From doi].

D. Shin, R. Arroyave, Z.-K. Liu, and A. van de Walle.
Thermodynamic properties of binary hcp solution phases from special quasirandom structures.
Phys. Rev. B, 74:024204, 2006.
Download: [From doi].

R. Arroyave, A. van de Walle, and Z.-K. Liu.
First-principles calculations of the Zn-Zr system.
Acta Mater., 54:473, 2006.
Download: [From doi].

B.P. Burton and A. van de Walle.
First principles phase diagram calculations for the system NaCl-KCl: the role of excess vibrational entropy.
Chem. Geol., 225:222, 2006.
Download: [From doi].

A. van de Walle.
Genesis of crystal structures (in ``news and views'').
Nat. Mater., 4:362, 2005.
Download: [From doi].

A. van de Walle, G. Ghosh, and M. Asta.
Ab initio modeling of alloy phase equilibria.
In G. Bozzolo, R.D. Noebe, and P. Abel, editors, Applied Computational Materials Modeling: Theory, Simulation and Experiment. Kluwer Academic Publishers, 2005.

A. van de Walle and M. Asta.
First-principles modeling of phase equilibria.
In S. Yip, editor, Handbook of Materials Modeling, volume Part A. Springer, Dordrecht, the Netherlands, 2005.
Download: [PDF] [From Springer].

J. Z. Liu, A. van de Walle, G. Ghosh, and M. Asta.
Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations.
Phys. Rev. B, 72:144109, 2005.
Download: [From doi].

R. Benedek, A. van de Walle, S. Gerstl, M. Asta, D. N. Seidman, and C. Woodward.
Partitioning of solutes in multiphase TiAl alloys.
Phys. Rev. B, 71:094201, 2005.
Download: [from PRB online].

A. van de Walle, Z. Moser, and W. Gasior.
First-principles calculation of the Cu-Li phase diagram.
Arch. Metall. Mater., 49:535, 2004.
Download: [PDF].

M. J. Beck, A. van de Walle, and M. Asta.
Surface energetics and structure of the Ge wetting layer on Si (100).
Phys. Rev. B, 70:205337, 2004.
Download: [from PRB online].

A. van de Walle, M. Asta, and P. W. Voorhees.
First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge (001) surfaces.
Phys. Rev. B, 67:041308(R), 2003.
Download: [from e-print archive] [from PRB online].

E. Wu, G. Ceder, and A. van de Walle.
Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys.
Phys. Rev. B, 67:134103, 2003.
Download: [from e-print archive] [from PRB online].

B. Burton and A. van de Walle.
First-principles-based calculations of the CaCO$_3$-MgCO$_3$ and CdCO$_3$-MgCO$_3$ subsolidus phase diagrams.
Phys. Chem. Miner., 30:88, 2003.
Download: [from Springer].

D. Morgan, B. Wang, G. Ceder, and A. van de Walle.
First-principles study of magnetism in spinel MnO$_2$.
Phys. Rev. B, 67:134404, 2003.
Download: [From PRB online].

D. Balachandran, D. Morgan, G. Ceder, and A. van de Walle.
First-principles study of the structure of stoichiometric and Mn-deficient MnO$_2$.
J. of Solid State Chem., 173:462, 2003.
Download: [From doi].

A. van de Walle and G. Ceder.
The effect of lattice vibrations on substitutional alloy thermodynamics.
Rev. Mod. Phys., 74:11, 2002.
Download: [from e-print archives] [from DOI] [errata].

A. van de Walle, M. Asta, and G. Ceder.
The Alloy Theoretic Automated Toolkit: A user guide.
Calphad, 26:539, 2002.
Download: [from e-print archive] [from ScienceDirect].

A. van de Walle and G. Ceder.
Automating first-principles phase diagram calculations.
J. Phase Equilib., 23:348, 2002.
Download: [from e-print archives] [PDF 1173 KB] [PDF 2701 KB] [from DOI] [paper errata (preprint ok)].

A. van de Walle and M. Asta.
Self-driven lattice-model monte carlo simulations of alloy thermodynamic properties and phase diagrams.
Model. Simul. Mater. Sc., 10:521, 2002.
Download: [from e-print archives] [from MSMSE online].

A. van de Walle and M. Asta.
First-principle investigation of perfect and diffuse anti-phase boundaries in hcp-based Ti-Al alloys.
Metallurgical and Materials Transactions A, 33A:735, 2002.
Download: [from eprint archive] [from Science Direct].

G. Ghosh, A. van de Walle, M. Asta, and G.B. Olson.
Phase stability of the Hf-Nb system: From first-principles to calphad.
Calphad, 26:491, 2002.
Download: [from ScienceDirect].

D. Morgan, D. Balachandran, G. Ceder, and A. van de Walle.
A drastic influence of point defects on phase stability in MnO$_2$.
In M. Greenblatt, M.A. Alario-Franco, M.S. Whittingham, and G. Rohrer, editors, MRS Proceedings, volume 755, pages DD2.8-1, 2002.
Download: [From MRS site].

H. Ramalingam, M. Asta, A. van de Walle, and J. J. Hoyt.
Atomic-scale simulation study of equilibrium solute adsorption at alloy solid-liquid interfaces.
Interface Science, 10:149, 2002.
Download: [from Kluwer Online].

A. van de Walle and G.Ceder.
First-principles computation of the vibrational entropy of ordered and disordered Pd$_3$V.
Phys. Rev. B, 61:5972, 2000.
Download: [from e-print archives] [from PRB online].

D. Morgan, A. van de Walle, G. Ceder, J. D. Althoff, and D. de Fontaine.
Vibrational thermodynamics: coupling of chemical order and size effects.
Modelling Simul. Mater Sci Eng., 8:295, 2000.
Download: [PDF] [MSMSE online].

A. van de Walle and G. Ceder.
Correcting overbinding in LDA calculations.
Phys. Rev. B, 59:14992, 1999.
Download: [from DOI].

A. van de Walle, G. Ceder, and U. V. Waghmare.
First-principles computation of the vibrational entropy of ordered and disordered Ni$_3$Al.
Phys. Rev. Lett., 80:4911, 1998.
Download: [from e-print archive] [from DOI].

A. van de Walle, C. Tricot, and M. Gerspacher.
Modeling carbon black reinforcement in rubber compound.
Kautschuk Gummi Kunststoffe, 49:172, 1996.
Download: [gzipped PS] [PDF]. Fri, May 02, 2014 11:25:50 AM