Axel van de Walle - Publications

Affiliations: 
2006-2011 Applied Physics and Materials Science California Institute of Technology, Pasadena, CA 
 2011- Engineering Brown University, Providence, RI 
Website:
http://www.brown.edu/Departments/Engineering/Labs/avdw/

87 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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Year Citation  Score
2019 Ushakov SV, Navrotsky A, Hong QJ, van de Walle A. Carbides and Nitrides of Zirconium and Hafnium. Materials (Basel, Switzerland). 12. PMID 31454900 DOI: 10.3390/ma12172728  0.44
2018 Hong QJ, Ushakov SV, Kapush D, Benmore CJ, Weber RJK, van de Walle A, Navrotsky A. Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO and HfO. Scientific Reports. 8: 14962. PMID 30297693 DOI: 10.1038/s41598-018-32848-7  0.44
2016 Sun R, Van De Walle A. Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 53: 20-24. DOI: 10.1016/j.calphad.2016.02.005  1
2016 Hong QJ, Van De Walle A. A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 52: 88-97. DOI: 10.1016/j.calphad.2015.12.003  1
2015 de Jong M, Kacher J, Sluiter MH, Qi L, Olmsted DL, van de Walle A, Morris JW, Minor AM, Asta M. Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals. Physical Review Letters. 115: 065501. PMID 26296121 DOI: 10.1103/PhysRevLett.115.065501  1
2015 van de Walle A, Hong Q, Kadkhodaei S, Sun R. The free energy of mechanically unstable phases. Nature Communications. 6: 7559. PMID 26130613 DOI: 10.1038/ncomms8559  0.4
2015 Hong QJ, Van De Walle A. Prediction of the material with highest known melting point from ab initio molecular dynamics calculations Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.020104  1
2015 Van De Walle A, Hong Q, Kadkhodaei S, Sun R. The free energy of mechanically unstable phases Nature Communications. 6. DOI: 10.1038/ncomms8559  1
2015 Miljacic L, Demers S, Hong QJ, Van De Walle A. Equation of state of solid, liquid and gaseous tantalum from first principles Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 51: 133-143. DOI: 10.1016/j.calphad.2015.08.005  1
2015 Hong QJ, Ushakov SV, Navrotsky A, Van De Walle A. Combined computational and experimental investigation of the refractory properties of la2Zr2O7 Acta Materialia. 84: 275-282. DOI: 10.1016/j.actamat.2014.10.026  1
2014 Pomrehn GS, Zevalkink A, Zeier WG, van de Walle A, Snyder GJ. Defect-controlled electronic properties in AZn₂Sb₂ Zintl phases. Angewandte Chemie (International Ed. in English). 53: 3422-6. PMID 24616066 DOI: 10.1002/anie.201311125  0.88
2014 Van De Walle A. Simulations provide a rare look at real melting: Advanced computational methods allow sampling of rare events and reveal multiple pathways in melting of metals Science. 346: 704-705. DOI: 10.1126/science.1259685  1
2014 Van De Walle A, Hong Q, Miljacic L, Gopal CB, Demers S, Pomrehn G, Kowalski A, Tiwary P. Ab initio calculation of anisotropic interfacial excess free energies Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.184101  1
2014 Wang LG, Xiong Y, Xiao W, Cheng L, Du J, Tu H, Van De Walle A. Computational investigation of the phase stability and the electronic properties for Gd-doped HfO2 Applied Physics Letters. 104. DOI: 10.1063/1.4878401  1
2014 Dalach P, Ellis DE, Van De Walle A. Adaptive cluster expansions and redox-dependent atomic ordering Computational Materials Science. 83: 207-211. DOI: 10.1016/j.commatsci.2013.10.013  1
2014 Woodward C, Van De Walle A, Asta M, Trinkle DR. First-principles study of interfacial boundaries in Ni-Ni3Al Acta Materialia. 75: 60-70. DOI: 10.1016/j.actamat.2014.04.056  1
2014 Pomrehn GS, Zevalkink A, Zeier WG, Van De Walle A, Snyder GJ. Defect-controlled electronic properties in AZn2Sb2 Zintl phases Angewandte Chemie - International Edition. 53: 3422-3426. DOI: 10.1002/anie.201311125  1
2013 Hong QJ, van de Walle A. Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures. The Journal of Chemical Physics. 139: 094114. PMID 24028109 DOI: 10.1063/1.4819792  0.44
2013 Tiwary P, Van De Walle A. Accelerated molecular dynamics through stochastic iterations and collective variable based basin identification Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.094304  1
2013 Hong QJ, Van De Walle A. Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures Journal of Chemical Physics. 139. DOI: 10.1063/1.4819792  1
2013 Van De Walle A, Tiwary P, De Jong M, Olmsted DL, Asta M, Dick A, Shin D, Wang Y, Chen LQ, Liu ZK. Efficient stochastic generation of special quasirandom structures Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 42: 13-18. DOI: 10.1016/j.calphad.2013.06.006  1
2013 Van De Walle A. Methods for first-principles alloy thermodynamics Jom. 65: 1523-1532. DOI: 10.1007/s11837-013-0764-3  1
2012 Hong QJ, van de Walle A. Direct first-principles chemical potential calculations of liquids. The Journal of Chemical Physics. 137: 094114. PMID 22957562 DOI: 10.1063/1.4749287  0.44
2012 Burton BP, Van De Walle A, Stokes HT. First principles phase diagram calculations for the octahedral-interstitial system ZrOX, 0 ≤ X ≤ 1=2 Journal of the Physical Society of Japan. 81. DOI: 10.1143/JPSJ.81.014004  1
2012 De Jong M, Olmsted DL, Van De Walle A, Asta M. First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.224101  1
2012 Gopal CB, Van De Walle A. Ab initio thermodynamics of intrinsic oxygen vacancies in ceria Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.134117  1
2012 Demers S, Van De Walle A. Intrinsic defects and dopability of zinc phosphide Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/PhysRevB.85.195208  1
2012 Ravi C, Panigrahi BK, Valsakumar MC, Van De Walle A. First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/PhysRevB.85.054202  1
2012 Dalach P, Ellis DE, Van De Walle A. First-principles thermodynamic modeling of lanthanum chromate perovskites Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/PhysRevB.85.014108  1
2012 Hong QJ, Van De Walle A. Direct first-principles chemical potential calculations of liquids Journal of Chemical Physics. 137. DOI: 10.1063/1.4749287  1
2012 Wang LG, Van De Walle A. Ab initio calculations of the melting temperatures of refractory bcc metals Physical Chemistry Chemical Physics. 14: 1529-1534. DOI: 10.1039/c1cp23036k  1
2012 Burton BP, Van De Walle A. First principles phase diagram calculations for the octahedral-interstitial system αtiO X, 0≤X≤1/2 Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 39: 97-103. DOI: 10.1016/j.calphad.2012.09.004  1
2012 Burton BP, Van De Walle A. First principles phase diagram calculations for the octahedral-interstitial system HfO X, 0 ≤ X ≤ 1 2 Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 37: 151-157. DOI: 10.1016/j.calphad.2011.12.011  1
2011 Pomrehn GS, Toberer ES, Snyder GJ, van de Walle A. Predicted electronic and thermodynamic properties of a newly discovered Zn8Sb7 phase. Journal of the American Chemical Society. 133: 11255-61. PMID 21678936 DOI: 10.1021/ja202458n  0.88
2011 Tiwary P, Van De Walle A. Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.100301  1
2011 Wang LG, Van De Walle A, Alfè D. Melting temperature of tungsten from two ab initio approaches Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.092102  1
2011 Pomrehn GS, Toberer ES, Snyder GJ, Van De Walle A. Entropic stabilization and retrograde solubility in Zn4Sb 3 Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.094106  1
2011 Tiwary P, Van De Walle A, Jeon B, Grønbech-Jensen N. Interatomic potentials for mixed oxide and advanced nuclear fuels Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.094104  1
2011 Burton BP, Demers S, Van De Walle A. First principles phase diagram calculations for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN Journal of Applied Physics. 110. DOI: 10.1063/1.3602149  1
2011 Pomrehn GS, Toberer ES, Snyder GJ, Van De Walle A. Predicted electronic and thermodynamic properties of a newly discovered Zn8Sb7 phase Journal of the American Chemical Society. 133: 11255-11261. DOI: 10.1021/ja202458n  1
2010 Meredig B, Thompson A, Hansen HA, Wolverton C, Van De Walle A. Method for locating low-energy solutions within DFT+U Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/PhysRevB.82.195128  1
2010 Dalach P, Ellis DE, Van De Walle A. First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/PhysRevB.82.144117  1
2010 Ravi C, Sahu HK, Valsakumar MC, Van De Walle A. Cluster expansion Monte Carlo study of phase stability of vanadium nitrides Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.104111  1
2010 Cockayne E, Van De Walle A. Building effective models from sparse but precise data: Application to an alloy cluster expansion model Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.012104  1
2010 Benedek R, Thackeray MM, Van De Walle A. Pourbaix-like phase diagram for lithium manganese spinels in acid Journal of Materials Chemistry. 20: 369-374. DOI: 10.1039/b913226k  1
2010 Chepulskii RV, Butler WH, van de Walle A, Curtarolo S. Surface segregation in nanoparticles from first principles: The case of FePt Scripta Materialia. 62: 179-182. DOI: 10.1016/j.scriptamat.2009.10.019  1
2010 Vinograd VL, Paulsen N, Winkler B, van de Walle A. Thermodynamics of mixing in the ternary rhombohedral carbonate solid solution, (Cax Mgy, Mn1 - x - y) CO3, from atomistic simulations Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 34: 113-119. DOI: 10.1016/j.calphad.2010.01.002  1
2009 Tiwary P, Van De Walle A, Grønbech-Jensen N. Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.174302  1
2009 Adjaoud O, Steinle-Neumann G, Burton BP, Van De Walle A. First-principles phase diagram calculations for the HfC-TiC, ZrC-TiC, and HfC-ZrC solid solutions Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.134112  1
2009 van de Walle A. Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 33: 266-278. DOI: 10.1016/j.calphad.2008.12.005  1
2008 Benedek R, Van De Walle A. Free energies for acid attack reactions of lithium cobaltate Journal of the Electrochemical Society. 155: A711-A715. DOI: 10.1149/1.2954958  1
2008 Van De Walle A. A complete representation of structure-property relationships in crystals Nature Materials. 7: 455-458. DOI: 10.1038/nmat2200  1
2008 Benedek R, Thackeray MM, Van De Walle A. Free energy for protonation reaction in lithium-ion battery cathode materials Chemistry of Materials. 20: 5485-5490. DOI: 10.1021/cm703042r  1
2008 Ghosh G, van de Walle A, Asta M. First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al-TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods Acta Materialia. 56: 3202-3221. DOI: 10.1016/j.actamat.2008.03.006  1
2007 Van De Walle A, Ellis DE. First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices Physical Review Letters. 98. DOI: 10.1103/PhysRevLett.98.266101  1
2007 Shin D, Van De Walle A, Wang Y, Liu ZK. First-principles study of ternary fcc solution phases from special quasirandom structures Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.144204  1
2007 Lanier CH, Van De Walle A, Erdman N, Landree E, Warschkow O, Kazimirov A, Poeppelmeier KR, Zegenhagen J, Asta M, Marks LD. Atomic-scale structure of the SrTi O3 (001) -c (6×2) reconstruction: Experiments and first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.045421  1
2007 Liu JZ, Ghosh G, Van De Walle A, Asta M. Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based Al-TM (TM=Ti, Zr, Hf) alloys Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.104117  1
2007 Ghosh G, Van De Walle A, Asta M. First-principles phase stability calculations of pseudobinary alloys of (Al,Zn) 3Ti with L1 2, D0 22, and D0 23 structures Journal of Phase Equilibria and Diffusion. 28: 9-22. DOI: 10.1007/s11669-006-9007-4  1
2006 Shin D, Arróyave R, Liu ZK, Van De Walle A. Thermodynamic properties of binary hcp solution phases from special quasirandom structures Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.024204  1
2006 Burton BP, Van De Walle A, Kattner U. First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, GaN-InN, and AlN-InN Journal of Applied Physics. 100. DOI: 10.1063/1.2372309  1
2006 Burton BP, van de Walle A. First-principles phase diagram calculations for the system NaCl-KCl: The role of excess vibrational entropy Chemical Geology. 225: 222-229. DOI: 10.1016/j.chemgeo.2005.08.016  1
2006 Arroyave R, Van De Walle A, Liu ZK. First-principles calculations of the Zn-Zr system Acta Materialia. 54: 473-482. DOI: 10.1016/j.actamat.2005.09.018  1
2005 Liu JZ, Van De Walle A, Ghosh G, Asta M. Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/PhysRevB.72.144109  1
2005 Benedek R, Van De Walle A, Gerstl SSA, Asta M, Seidman DN, Woodward C. Partitioning of solutes in multiphase Ti-Al alloys Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/PhysRevB.71.094201  1
2005 Van De Walle A. Ab initio modelling: Genesis of crystal structures Nature Materials. 4: 362-363. DOI: 10.1038/nmat1378  1
2005 Ghosh G, Van De Walle A, Asta M. First-principles phase stability calculations of L12, DO 22 and DO23 structures in Al-TM(=Ti,Zr,Hf)-Zn systems Proceedings of An International Conference On Solid-Solid Phase Transformations in Inorganic Materials 2005. 2: 651-656.  1
2004 Beck MJ, Van De Walle A, Asta M. Surface energetics and structure of the Ge wetting layer on Si(100) Physical Review B - Condensed Matter and Materials Physics. 70: 205337-1-205337-7. DOI: 10.1103/PhysRevB.70.205337  1
2004 Van De Walle A, Moser Z, Gasior W. First-principles calculation of the Cu-Li phase diagram Archives of Metallurgy and Materials. 49: 535-544.  1
2003 Balachandran D, Morgan D, Ceder G, Van De Walle A. First-principles study of the structure of stoichiometric and Mn-deficient MnO2 Journal of Solid State Chemistry. 173: 462-475. DOI: 10.1016/S0022-4596(03)00023-9  1
2003 Burton BP, Van de Walle A. First-principles-based calculations of the CaCO3-MgCO3 and CdCO3-MgCO3 subsolidus phase diagrams Physics and Chemistry of Minerals. 30: 88-97. DOI: 10.1007/s00269-002-0294-y  1
2003 Morgan D, Balachandran D, Ceder G, Van de Walle A. A Drastic Influence of Point Defects on Phase Stability in MnO2 Materials Research Society Symposium - Proceedings. 755: 43-48.  1
2003 Wu EJ, Ceder G, Van De Walle A. Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys Physical Review B - Condensed Matter and Materials Physics. 67: 1341031-1341037.  1
2003 Morgan D, Wang B, Ceder G, Van de Walle A. First-principles study of magnetism in spinel MnO2 Physical Review B - Condensed Matter and Materials Physics. 67: 1344041-1344046.  1
2003 Van de Walle A, Asta M, Voorhees PW. First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge(001) surfaces Physical Review B - Condensed Matter and Materials Physics. 67: 413081-413084.  1
2002 Van De Walle A, Ceder G. Automating first-principles phase diagram calculations Journal of Phase Equilibria. 23: 348-359. DOI: 10.1361/105497102770331596  1
2002 Van de Walle A, Ceder G. The effect of lattice vibrations on substitutional alloy thermodynamics Reviews of Modern Physics. 74: 11-45. DOI: 10.1103/RevModPhys.74.11  1
2002 Ramalingam H, Asta M, Van de Walle A, Hoyt JJ. Atomic-scale simulation study of equilibrium solute adsorption at alloy solid-liquid interfaces Interface Science. 10: 149-158. DOI: 10.1023/A:1015889313170  1
2002 Van de Walle A, Asta M, Ceder G. The alloy theoretic automated toolkit: A user guide Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 26: 539-553. DOI: 10.1016/S0364-5916(02)80006-2  1
2002 Ghosh G, Van de Walle A, Asta M, Olson GB. Phase stability of the Hf-Nb system: From first-principles to CALPHAD Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 26: 491-511. DOI: 10.1016/S0364-5916(02)80003-7  1
2002 Van de Walle A, Asta M, Voorhees PW. First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge (001) surfaces Materials Research Society Symposium - Proceedings. 749: 395-400.  1
2002 Van De Walle A, Asta M. First-principles investigation of perfect and diffuse antiphase boundaries in HCP-based Ti-Al alloys Metallurgical and Materials Transactions a: Physical Metallurgy and Materials Science. 33: 735-741.  1
2000 Morgan D, Van De Walle A, Ceder G, Althoff JD, De Fontaine D. Vibrational thermodynamics: coupling of chemical order and size effects Modelling and Simulation in Materials Science and Engineering. 8: 295-309. DOI: 10.1088/0965-0393/8/3/310  1
2000 Van De Walle A, Ceder G. First-principles computation of the vibrational entropy of ordered and disordered Pd3V Physical Review B - Condensed Matter and Materials Physics. 61: 5972-5978.  1
1999 Van De Walle A, Ceder G. Correcting overbinding in local-density-approximation calculations Physical Review B - Condensed Matter and Materials Physics. 59: 14992-15001.  1
1998 Van De Walle A, Ceder G, Waghmare UV. First-principles computation of the vibrational entropy of ordered and disordered Ni3Al Physical Review Letters. 80: 4911-4914.  1
1996 Normant F, Van De Walle A. The sausage of local convex hulls of a curve and the Douglas-Peucker algorithm Cartographica. 33: 25-34.  1
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