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Number of items: 60.

2018

Hong, Qi-Jun and Ushakov, Sergey V. and Kapush, Denys et al. (2018) Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO_2 and HfO_2. Scientific Reports, 8 . Art. No. 14962. ISSN 2045-2322. https://resolver.caltech.edu/CaltechAUTHORS:20181023-095115434

2015

Miljacic, Ljubomir and Demers, Steven and Hong, Qi-Jun et al. (2015) Equation of state of solid, liquid and gaseous tantalum from first principles. CALPHAD - Computer Coupling of Phase Diagrams and Thermochemistry, 51 . pp. 133-143. ISSN 0364-5916. https://resolver.caltech.edu/CaltechAUTHORS:20160119-151121671

Hong, Qi-Jun and van de Walle, Axel (2015) Prediction of the material with highest known melting point from ab initio molecular dynamics calculations. Physical Review B, 92 (2). Art. No. 020104(R). ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20150813-132259075

van de Walle, A. and Hong, Q. and Kadkhodaei, S. et al. (2015) The free energy of mechanically unstable phases. Nature Communications, 6 . Art. No. 7559. ISSN 2041-1723. PMCID PMC4506496. https://resolver.caltech.edu/CaltechAUTHORS:20150706-100655190

Hong, Qi-Jun and Ushakov, Sergev V. and Navrotsky, Alexandra et al. (2015) Combined computational and experimental investigation of the refractory properties of La_2Zr_2O_7. Acta Materialia, 84 . pp. 275-282. ISSN 1359-6454. https://resolver.caltech.edu/CaltechAUTHORS:20150309-143635214

2014

Wang, L. G. and Xiong, Y. and Xiao, W. et al. (2014) Computational investigation of the phase stability and the electronic properties for Gd-doped HfO_2. Applied Physics Letters, 104 (20). Art. No. 201903. ISSN 0003-6951. https://resolver.caltech.edu/CaltechAUTHORS:20140703-102724197

Pomrehn, Gregory S. and Zevalkink, Alex and Zeier, Wolfgang G. et al. (2014) Defect-Controlled Electronic Properties in AZn_2Sb_2 Zintl Phases. Angewandte Chemie International Edition, 53 (13). pp. 3422-3426. ISSN 1433-7851. https://resolver.caltech.edu/CaltechAUTHORS:20140304-095300329

2013

Hong, Qi-Jun and van de Walle, Axel (2013) Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures. Journal of Chemical Physics, 139 (9). Art. No. 094114. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20131101-073833596

2012

Gopal, Chirranjeevi Balaji and van de Walle, Axel (2012) Ab initio thermodynamics of intrinsic oxygen vacancies in ceria. Physical Review B, 86 (13). Art. No. 134117. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20121126-091706673

Hong, Qi-Jun and van de Walle, Axel (2012) Direct first-principles chemical potential calculations of liquids. Journal of Chemical Physics, 137 (9). Art. No. 094114. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20121101-082641274

Ravi, C. and Panigrahi, B. K. and Valsakumar, M. C. et al. (2012) First principles calculation of phase diagrams of V-Nb, V-Ta and Nb-Ta alloys. In: Solid State Physics: Proceedings of the 56th Dae Solid State Physics Symposium 2011. AIP Conference Proceedings. No.1447. American Institute of Physics , Melville, NY, pp. 839-840. ISBN 978-0-7354-1044-2. https://resolver.caltech.edu/CaltechAUTHORS:20160421-072233737

Demers, Steven and van de Walle, Axel (2012) Intrinsic defects and dopability of zinc phosphide. Physical Review B, 85 (19). Art. No. 195208 . ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20120619-132433823

Tiwary, Pratyush and van de Walle, Axel (2012) Realistic time-scale fully atomistic simulations of surface nucleation of dislocations in pristine nanopillars. Journal of the Mechanics and Physics of Solids . ISSN 0022-5096. (Submitted) https://resolver.caltech.edu/CaltechAUTHORS:20120312-092448828

Ravi, C. and Panigrahi, B. K. and Valsakumar, M. C. et al. (2012) First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys. Physical Review B, 85 (5). 054202. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20120306-111119568

Dalach, P. and Ellis, D. E. and van de Walle, A. (2012) First-principles thermodynamic modeling of lanthanum chromate perovskites. Physical Review B, 85 (1). 014108. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20120210-100303735

Burton, Benjamin Paul and van de Walle, Axel and Stokes, Harold T. (2012) First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO_X, 0 ≤ X ≤ 1/2. Journal of the Physical Society of Japan, 81 (1). Art. No. 014004. ISSN 0031-9015. https://resolver.caltech.edu/CaltechAUTHORS:20120206-104339975

2011

Wang, L. G. and van de Walle, A. (2011) Ab initio calculations of the melting temperatures of refractory bcc metals. Physical Chemistry Chemical Physics, 14 (4). pp. 1529-1534. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20120203-105347619

Tiwary, Pratyush and van de Walle, Axel (2011) Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales. Physical Review B, 84 (10). Art. No. 100301. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20111018-080156796

Wang, L. G. and van de Walle, A. and Alfè, D. (2011) Melting temperature of tungsten from two ab initio approaches. Physical Review B, 84 (9). Art. No. 092102. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20110922-071511116

Pomrehn, Gregory S. and Toberer, Eric S. and Snyder, G. Jeffrey et al. (2011) Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn_8Sb_7 Phase. Journal of the American Chemical Society, 133 (29). 11255-11261 . ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20110829-132836036

Burton, B. P. and Demers, Steve and van de Walle, A. (2011) First principles phase diagram calculations for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN. Journal of Applied Physics, 110 (2). Art. No. 023507. ISSN 0021-8979. https://resolver.caltech.edu/CaltechAUTHORS:20110920-140207792

Pomrehn, Gregory S. and Toberer, Eric S. and Snyder, G. Jeffrey et al. (2011) Entropic stabilization and retrograde solubility in Zn_4Sb_3. Physical Review B, 83 (9). Art. No. 094106. ISSN 1098-0121 . https://resolver.caltech.edu/CaltechAUTHORS:20110401-155348714

Tiwary, Pratyush and van de Walle, Axel and Jeon, Byoungseon et al. (2011) Interatomic potentials for mixed oxide and advanced nuclear fuels. Physical Review B, 83 (9). Art. No. 094104. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20110401-155348520

2010

Meredig, B. and Thompson, A. and Hansen, H. A. et al. (2010) Method for locating low-energy solutions within DFT+U. Physical Review B, 82 (19). Art. No. 195128. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20110105-131905788

Dalach, P. and Ellis, D. E. and van de Walle, A. (2010) First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia. Physical Review B, 82 (14). Art. No. 144117. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20101122-155623978

Ravi, C. and Sahu, H. K. and Valsakumar, M. C. et al. (2010) Cluster expansion Monte Carlo study of phase stability of vanadium nitrides. Physical Review B, 81 (10). Art. No. 104111. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20100611-141703456

Vinograd, V. L. and Paulsen, N. and Winkler, B. et al. (2010) Thermodynamics of mixing in the ternary rhombohedral carbonate solid solution, (Ca_(x)Mg_y), Mn_(1-x-y))CO_3, from atomistic simulations. CALPHAD - Computer Coupling of Phase Diagrams and Thermochemistry, 34 (1). pp. 113-119. ISSN 0364-5916. https://resolver.caltech.edu/CaltechAUTHORS:20100520-113007814

Chepulskii, Roman V. and Butler, W. H. and van de Walle, A. et al. (2010) Surface segregation in nanoparticles from first principles: The case of FePt. Scripta Materialia, 62 (4). pp. 179-182. ISSN 1359-6462. https://resolver.caltech.edu/CaltechAUTHORS:20100202-112023981

Cockayne, Eric and van de Walle, Axel (2010) Building effective models from sparse but precise data: Application to an alloy cluster expansion model. Physical Review B, 81 (1). Art. No. 012104 . ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20100218-095946294

Benedek, R. and Thackeray, M. M. and van de Walle, A. (2010) Pourbaix-like phase diagram for lithium manganese spinels in acid. Journal of Materials Chemistry, 20 (2). pp. 369-374. ISSN 0959-9428. https://resolver.caltech.edu/CaltechAUTHORS:20100203-111554200

2009

Tiwary, P. and van de Walle, A. and Grønbech-Jensen, N. (2009) Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances. Physical Review B, 80 (17). Art. No. 174302 . ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20100106-131626543

Adjaoud, O. and Steinle-Neumann, G. and Burton, B. P. et al. (2009) First-principles phase diagram calculations for the HfC–TiC, ZrC–TiC, and HfC–ZrC solid solutions. Physical Review B, 80 (13). Art. No. 134112. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:20100114-135951002

van de Walle, Axel (2009) Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit. CALPHAD - Computer Coupling of Phase Diagrams and Thermochemistry, 33 (2). pp. 266-278. ISSN 0364-5916. https://resolver.caltech.edu/CaltechAUTHORS:20090916-133100441

2008

Benedek, R. and Thackeray, M. M. and van de Walle, A. (2008) Free Energy for Protonation Reaction in Lithium-Ion Battery Cathode Materials. Chemistry of Materials, 20 (17). pp. 5485-5490. ISSN 0897-4756. https://resolver.caltech.edu/CaltechAUTHORS:BENcm08

Benedek, R. and van de Walle, A. (2008) Free Energies for Acid Attack Reactions of Lithium Cobaltate. Journal of the Electrochemical Society, 155 (10). A711-A715. ISSN 0013-4651. https://resolver.caltech.edu/CaltechAUTHORS:BENjes08

2007

Shin, Dongwon and van de Walle, Axel and Wang, Yi et al. (2007) First-principles study of ternary fcc solution phases from special quasirandom structures. Physical Review B, 76 (14). Art. No. 144204. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:SHIprb07

Lanier, C. H. and van de Walle, A. and Erdman, N. et al. (2007) Atomic-scale structure of the SrTiO3(001)-c(6×2) reconstruction: Experiments and first-principles calculations. Physical Review B, 76 (4). Art. No. 045421. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:LANprb07

van de Walle, A. and Ellis, D. E. (2007) First-Principles Thermodynamics of Coherent Interfaces in Samarium-Doped Ceria Nanoscale Superlattices. Physical Review Letters, 98 (26). Art. No. 266101. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:WALprl07

Ghosh, Gautam and van de Walle, Axel and Asta, Mark (2007) First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti with L12, D022, and D023 Structures. Journal of Phase Equilibria and Diffusion, 28 (1). pp. 9-22. ISSN 1547-7037. https://resolver.caltech.edu/CaltechAUTHORS:GHOjped07

2006

Burton, B. P. and van de Walle, A. and Kattner, U. (2006) First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN. Journal of Applied Physics, 100 (11). Art. No. 113528. ISSN 0021-8979. https://resolver.caltech.edu/CaltechAUTHORS:BURjap06

Shin, Dongwon and Arróyave, Raymundo and Liu, Zi-Kui et al. (2006) Thermodynamic properties of binary hcp solution phases from special quasirandom structures. Physical Review B, 74 (2). Art. No. 024204. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:SHIprb06

2005

Liu, Jefferson Z. and van de Walle, A. and Asta, M. (2005) Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations. Physical Review B, 72 (14). Art. No. 144109. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:LIUprb05

Benedek, R. and van de Walle, A. and Gerstl, S. S. A. et al. (2005) Partitioning of solutes in multiphase Ti–Al alloys. Physical Review B, 71 (9). Art. No. 094201. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:BENprb05

van de Walle, Axel and Asta, Mark (2005) First-Principles Modeling of Phase Equilibria. In: Handbook of Materials Modeling. Springer , Dordrecht, pp. 1-17. ISBN 1402032862. https://resolver.caltech.edu/CaltechAUTHORS:20110815-150246692

2004

Beck, M. J. and van de Walle, A. and Asta, M. (2004) Surface energetics and structure of the Ge wetting layer on Si(100). Physical Review B, 70 (20). Art. No. 205337. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:BECprb04

Pomrehn , Gregory S. and Toberer, Eric S. and Snyder, G. Jeffrey et al. (2004) Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn_8Sb_7 Phase. Journal of the American Chemical Society, 133 (29). pp. 11255-11261. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20110914-115018538

van de Walle, Axel and Moser, Zbigniew and Gasior, Wladyslaw (2004) First-Principles Calculation of the Cu-Li Phase Diagram. Archives of Metallurgy and Materials, 49 (3). pp. 535-544. ISSN 0860-7052. https://resolver.caltech.edu/CaltechAUTHORS:20110822-131811446

2003

Morgan, Dane and Wang, Billie and Ceder, Gerbrand et al. (2003) First-principles study of magnetism in spinel MnO2. Physical Review B, 67 (13). Art. No. 134404. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:MORprb03

Wu, Eric J. and Ceder, Gerbrand and van de Walle, Axel (2003) Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys. Physical Review B, 67 (13). Art. No. 134103. ISSN 0163-1829. https://resolver.caltech.edu/CaltechAUTHORS:WUEprb03

van de Walle, A. and Asta, M. and Voorhees, P. W. (2003) First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge(001) surfaces. Physical Review B, 67 (4). Art. No. 041308(R). ISSN 0163-1829. https://resolver.caltech.edu/CaltechAUTHORS:WALprb03

2002

van de Walle, A. and Asta, M. and Ceder, G. (2002) The Alloy Theoretic Automated Toolkit: A User Guide. CALPHAD - Computer Coupling of Phase Diagrams and Thermochemistry, 26 (4). pp. 539-553. ISSN 0364-5916. https://resolver.caltech.edu/CaltechAUTHORS:20111031-151612355

van de Walle, A. and Asta, M. (2002) Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams. Modelling and Simulation in Materials Science and Engineering, 10 (5). pp. 521-538. ISSN 0965-0393. https://resolver.caltech.edu/CaltechAUTHORS:WALmsmse02

van de Walle, A. and Ceder, G. (2002) Automating first-principles phase diagram calculations. Journal of Phase Equilibria, 23 (4). pp. 348-359. ISSN 1054-9714 . https://resolver.caltech.edu/CaltechAUTHORS:20111031-152105270

van de Walle, A. and Asta, M. (2002) First-principles investigation of perfect and diffuse antiphase boundaries in HCP-based Ti-Al alloys. Metallurgical and Material Transactions A, 33 (3). pp. 735-741. ISSN 1073-5623 . https://resolver.caltech.edu/CaltechAUTHORS:20111104-124631983

van de Walle, A. and Ceder, G. (2002) The effect of lattice vibrations on substitutional alloy thermodynamics. Reviews of Modern Physics, 74 (1). pp. 11-45. ISSN 0034-6861. https://resolver.caltech.edu/CaltechAUTHORS:WALrmp02

2000

Morgan, Dane and van de Walle, Axel and Ceder, Gerbrand et al. (2000) Vibrational thermodynamics: coupling of chemical order and size effects. Modelling and Simulation in Materials Science and Engineering, 8 (3). pp. 295-309. ISSN 0965-0393. https://resolver.caltech.edu/CaltechAUTHORS:20111130-085807209

van de Walle, A. and Ceder, G. (2000) First-principles computation of the vibrational entropy of ordered and disordered Pd3V. Physical Review B, 61 (9). pp. 5972-5978. ISSN 0163-1829. https://resolver.caltech.edu/CaltechAUTHORS:WALprb00

1999

van de Walle, A. and Ceder, G. (1999) Correcting overbinding in local-density-approximation calculations. Physical Review B, 59 (23). pp. 14992-15001. ISSN 0163-1829. https://resolver.caltech.edu/CaltechAUTHORS:WALprb99

1998

van de Walle, A. and Ceder, G. and Waghmare, U. V. (1998) First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni3Al. Physical Review Letters, 80 (22). pp. 4911-4914. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:WALprl98

1996

van de Walle, A. and Tricot, C. and Gerspacher, M. (1996) Modeling carbon black reinforcement in rubber compounds. Kautschuk und Gummi Kunststoffe, 49 (3). pp. 172-179. ISSN 0022-9520 . https://resolver.caltech.edu/CaltechAUTHORS:20120202-132629504

This list was generated on Wed Oct 16 01:33:45 2019 PDT.