Q.-J. Hong, S. V. Ushakov, D. Kapush, C. J. Benmore, R. J. K. Weber, A. van de Walle, and A. Navrotsky.
Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO$_2$ and HfO$_2$.
Scientific Reports, Accepted, 2018.
M. Fyhrie, Q. Hong, D. Kapush, S.V. Ushakov, H. Liu, A.van de Walle, and A. Navrotsky.
Energetics of melting of Yb$_2$O$_3$ and Lu$_2$O$_3$ from drop and catch calorimetry and first principles computations.
The Journal of Chemical Thermodynamics, Submitted, 2018.
A. van de Walle, C. Nataraj, and Z.-K Liu.
The thermodynamic database database.
Calphad, 61:173, 2018.
Download: [DOI] [Cite] .
A. van de Walle.
Reconciling SGTE and ab initio enthalpies of the elements.
Calphad, 60:1, 2018.
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Q.-J. Hong and A. van de Walle.
Re-entrant melting of sodium, magnesium and aluminum -- a general trend.
Phys. Rev. Lett., Submitted, 2017.
S. Kadkhodaei and A. van de Walle.
Free energy calculations of the mechanically unstable phases of PtTi and NiTi.
Acta Mater., 147:296, 2018.
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A. van de Walle, R. Sun, Q.-J. Hong, and S. Kadkhodaei.
Software tools for high-throughput calphad from first-principles data.
Calphad, 58:70, 2017.
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Q.-J. Hong, J. Yasi, and A. van de Walle.
A tetrahedron-tiling method for crystal structure prediction.
Phys. Rev. Materials Rapid Communications, 1:020801(R), 2017.
Download: [DOI] [Cite] [arXiv].
A. van de Walle, S. Kadkhodaei, R. Sun, and Q.-J. Hong.
Epicycle method for elasticity limit calculations.
Phys. Rev. B, 95:144113, 2017.
Download: [DOI] [Cite] [arXiv].
R. Sun, C. Woodward, and A. van de Walle.
First-principles study on Ni$_3$Al $\{111\}$ antiphase boundaries with Ti and Hf impurities.
Phys. Rev. B, 95:214121, 2017.
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D. Kapush, S. V. Ushakov, A. Navrotsky, Q.-J. Hong, H. Liu, and A. van de Walle.
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.
Acta Mater., 124:204, 2017.
Download: [DOI] [Cite] .
S. Kadkhodaei, Q.-J. Hong, and A. van de Walle.
Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium.
Phys. Rev. B, 95:064101, 2017.
Download: [DOI] [Cite] [arXiv] [Featured in Kaleidoscope].
R. Chinnappan, B. K. Panigrahi, and A. van de Walle.
First-principles study of phase equilibrium in Ti-V, Ti-Nb, and Ti-Ta alloys.
Calphad, 54:125, 2016.
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M. de Jong, L. Qi, D. L. Olmsted, A. van de Walle, and M. Asta.
Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach.
Phys. Rev. B, 93:094101, 2016.
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R. Sun and A. van de Walle.
Automating impurity-enhanced antiphase boundary energy calculations from ab initio monte carlo.
Calphad, 53:20, 2016.
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Q.-J. Hong and A. van de Walle.
A user guide for SLUSCHI (solid and liquid in ultra small coexistence with hovering interfaces).
Calphad, 52:88, 2016.
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P. Tiwary and A. van de Walle.
A review of enhanced sampling approaches for accelerated molecular dynamics.
In G. Tucker and C. Weinberger, editors, Multiscale materials modeling for nanomechanics. Springer, 2016.
Download: [DOI] [Cite] .
A. van de Walle, Q.-J. Hong, S. Kadkhodaei, and R. Sun.
The free energy of mechanically unstable phases.
Nature Commun., 6:7559, 2015.
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Q.-J. Hong and A. van de Walle.
Prediction of the material with highest known melting point from ab initio molecular dynamics calculations.
Phys. Rev. B Rapid Communications, 92:020104(R), 2015.
Download: [DOI] [Cite] (Editor's Suggestion). Featured in the Washington Post and on the Brown news site.
M. M. de Jong, J. Kacher, M.H.F. Sluiter, L. Qi, D.L. Olmsted, A. van de Walle, J. W. Morris, A.M. Minor, and M. D. Asta.
Electronic origins of anomalous twinning in hexagonal close packed transition metals.
Phys. Rev. Lett., 115:065501, 2015.
Download: [DOI] [Cite] Featured on the cover.
L. Miljacic, S. Demers, Q.-J. Hong, and A. van de Walle.
Equation of state of solid, liquid and gaseous tantalum from first principles.
Calphad, 51:133, 2015.
Download: [DOI] [Cite] .
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., 84:275-282, 2015.
Download: [DOI] [Cite] .
A. van de Walle.
Simulations provide a rare look at real melting (in “perspectives”).
Science, 346:704, 2014.
Download: [DOI] [Cite] [From Science full text].
C. Woodward, A. van de Walle, M. D. Asta, and D. Trinkle.
First-principles study of interfacial boundaries in Ni-Ni$_3$Al.
Acta Mater., 75:60-70, 2014.
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A. van de Walle, B. G. Chirranjeevi, S. Demers, Q.-J. Hong, A. Kowalski, L. Miljacic, G. S. Pomrehn, and P. Tiwary.
Ab initio calculation of anisotropic interfacial excess free energies.
Phys. Rev. B, 89:184101, 2014.
Download: [DOI] [Cite] [arXiv] [Featured in Kaleidoscope].
P. Dalach, D. E. Ellis, and A. van de Walle.
Adaptive cluster expansions and redox-dependent atomic ordering.
Comp. Mater. Sci., 83:207, 2014.
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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.
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A. van de Walle.
Methods for first-principles alloy thermodynamics.
JOM - J. Min. Met. Mat. S., 65:1523-1532, 2013.
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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, 42:13-18, 2013.
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Q.-J. 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.
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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: [DOI] [Cite] [arXiv].
M. M. de Jong, D. L. Olmsted, A. van de Walle, and M. D. Asta.
First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys.
Phys. Rev. B, 86:224101, 2012.
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S. Demers and A. van de Walle.
Intrinsic defects and dopability of zinc phosphide.
Phys. Rev. B, 85:195208, 2012.
Download: [DOI] [Cite] .
B. G. Chirranjeevi and A. van de Walle.
Ab initio thermodynamics of intrinsic oxygen vacancies in ceria.
Phys. Rev. B, 86:134117, 2012.
Download: [DOI] [Cite] [arXiv].
Q.-J. Hong and A. van de Walle.
Direct first-principles chemical potential calculations of liquids.
J. Chem. Phys., 137:094114, 2012.
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P. Dalach, D. E. Ellis, and A. van de Walle.
First-principles thermodynamic modeling of lanthanum chromate perovskites.
Phys. Rev. B, 85:014108, 2012.
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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.
Download: [DOI] [Cite] .
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: [DOI] [Cite] [arXiv].
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.
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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: [DOI] [Cite] [arXiv].
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: [DOI] [Cite] [arXiv].
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: [DOI] [Cite] .
G. S. Pomrehn, E. S. Toberer, G. J. 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: [DOI] [Cite] .
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.
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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.
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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: [DOI] [Cite] [arXiv].
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.
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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.
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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.
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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: [DOI] [Cite] [arXiv].
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: [DOI] [Cite] .
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: The case of FePt.
Scripta Materialia, 62:179, 2010.
Download: [DOI] [Cite] [arXiv].
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: [DOI] [Cite] [arXiv].
A. van de Walle.
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit.
Calphad, 33:266-278, 2009.
Download: [DOI] [Cite] [arXiv].
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.
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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: [DOI] [Cite] .
A. van de Walle.
A complete representation of structure-property relationships in crystals.
Nat. Mater., 7:455-458, 2008.
Download: [DOI] [Cite] [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.
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R. Benedek, M. M. Thackeray, and A. van de Walle.
Free energy for protonation reaction in lithium-ion battery cathode materials.
Chem. Mater., 20:5485, 2008.
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G. Ghosh, A. van de Walle, and M. D. 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: [DOI] [Cite] .
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.
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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: [DOI] [Cite] [arXiv] [from PRB online].
C. H. Lanier, A. van de Walle, N. Erdman, E. Landree, O. Warschkow, A. Kazimirov, K. R. Poeppelmeier, J. Zegenhagen, M. D. Asta, and L. D. Marks.
The c(6x2) reconstruction on the SrTiO$_3$ (001) surface.
Phys. Rev. B, 76:045421, 2007.
Download: [DOI] [Cite] [arXiv].
J. Z. Liu, G. Ghosh, A. van de Walle, and M. D. 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: [DOI] [Cite] .
G. Ghosh, A. van de Walle, and M. D. 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: [DOI] [Cite] [PDF].
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: [DOI] [Cite] .
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: [DOI] [Cite] .
R. Arroyave, A. van de Walle, and Z.-K. Liu.
First-principles calculations of the Zn-Zr system.
Acta Mater., 54:473, 2006.
Download: [DOI] [Cite] .
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: [DOI] [Cite] .
A. van de Walle.
Genesis of crystal structures (in “news and views”).
Nat. Mater., 4:362, 2005.
Download: [DOI] [Cite] .
A. van de Walle, G. Ghosh, and M. D. 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.
Download: [DOI] [Cite] .
A. van de Walle and M. D. Asta.
First-principles modeling of phase equilibria.
In S. Yip, editor, Handbook of Materials Modeling, volume Part A. Springer, Dordrecht, the Netherlands, 2005.
Download: [DOI] [Cite] [From Springer].
J. Z. Liu, A. van de Walle, G. Ghosh, and M. D. Asta.
Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations.
Phys. Rev. B, 72:144109, 2005.
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R. Benedek, A. van de Walle, S. Gerstl, M. D. Asta, D. N. Seidman, and C. Woodward.
Partitioning of solutes in multiphase TiAl alloys.
Phys. Rev. B, 71:094201, 2005.
Download: [DOI] [Cite] [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] [Caltech].
M. J. Beck, A. van de Walle, and M. D. Asta.
Surface energetics and structure of the Ge wetting layer on Si (100).
Phys. Rev. B, 70:205337, 2004.
Download: [DOI] [Cite] [from PRB online].
A. van de Walle, M. D. 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: [DOI] [Cite] [arXiv] [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: [DOI] [Cite] [arXiv].
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: [DOI] [Cite] .
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: [DOI] [Cite] [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: [DOI] [Cite] .
A. van de Walle and G. Ceder.
The effect of lattice vibrations on substitutional alloy thermodynamics.
Rev. Mod. Phys., 74:11-45, 2002.
Download: [DOI] [Cite] [arXiv] [errata].
A. van de Walle, M. D. Asta, and G. Ceder.
The Alloy Theoretic Automated Toolkit: A user guide.
Calphad, 26:539-553, 2002.
Download: [DOI] [Cite] [arXiv].
A. van de Walle and G. Ceder.
Automating first-principles phase diagram calculations.
J. Phase Equilib., 23:348-359, 2002.
Download: [DOI] [Cite] [arXiv] [PDF 1173 KB] [PDF 2701 KB] [paper errata (preprint ok)].
A. van de Walle and M. D. Asta.
Self-driven lattice-model monte carlo simulations of alloy thermodynamic properties and phase diagrams.
Model. Simul. Mater. Sc., 10:521, 2002.
Download: [DOI] [Cite] [arXiv].
A. van de Walle and M. D. 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: [DOI] [Cite] [arXiv] [from Science Direct].
G. Ghosh, A. van de Walle, M. D. Asta, and G.B. Olson.
Phase stability of the Hf-Nb system: From first-principles to CALPHAD.
Calphad, 26:491, 2002.
Download: [DOI] [Cite] .
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: [DOI] [Cite] [From MRS site].
H. Ramalingam, M. D. 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: [DOI] [Cite] .
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: [DOI] [Cite] [arXiv].
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: [DOI] [Cite] [PDF].
A. van de Walle and G. Ceder.
Correcting overbinding in LDA calculations.
Phys. Rev. B, 59:14992, 1999.
Download: [DOI] [Cite] .
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: [DOI] [Cite] [arXiv].
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].

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