Van De Walle, Axel

Axel Van De Walle

Professor of Engineering

Overview

Axel van de Walle is a Professor in the School of Engineering at Brown University. He received his B. Eng. at the Ecole Polytechnique de Montreal (1995) in Engineering Physics and his PhD in Materials Science and Engineering at MIT (2000). He was a Postdoctoral fellow and then a Senior Research Associate at Northwestern University in the Physics, the Chemistry, and the Materials Science and Engineering Departments (2000-2006). Before obtaining early tenure at Brown, he was an Assistant professor in the Applied Physics and Materials Science Department in the Engineering and Applied Science Division at the California institute of Technology (2006-2011). He has over 20 years of experience in the general area of computational materials science and has co-authored over a hundred publications.

Brown Affiliations

Engineering

Publications Visualize it

Hong, Qi-Jun, Ushakov, Sergey V., Kapush, Denys, Benmore, Chris J., Weber, Richard J. K., van de Walle, Axel, Navrotsky, Alexandra. "Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO2 and HfO2." Scientific Reports, vol. 8, no. 1, 2018.

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Kadkhodaei, Sara, van de Walle, Axel. "First-principles calculations of thermal properties of the mechanically unstable phases of the PtTi and NiTi shape memory alloys." Acta Materialia, vol. 147, 2018, pp. 296-303.

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van de Walle, Axel. "Reconciling SGTE and ab initio enthalpies of the elements." Calphad, vol. 60, 2018, pp. 1-6.

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van de Walle, Axel, Nataraj, Chiraag, Liu, Zi-Kui. "The Thermodynamic Database Database." Calphad, vol. 61, 2018, pp. 173-178.

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Kapush, D., Ushakov, S.V., Navrotsky, A., Hong, Q.-J., Liu, H., van de Walle, A. "A combined experimental and theoretical study of enthalpy of phase transition and fusion of yttria above 2000 °C using “drop-n-catch” calorimetry and first-principles calculation." Acta Materialia, vol. 124, 2017, pp. 204-209.

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van de Walle, Axel, Kadkhodaei, Sara, Sun, Ruoshi, Hong, Qi-Jun. "Epicycle method for elasticity limit calculations." Physical Review B, vol. 95, no. 14, 2017.

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Sun, Ruoshi, Woodward, Christopher, van de Walle, Axel. "First-principles study on Ni3Al (111) antiphase boundary with Ti and Hf impurities." Physical Review B, vol. 95, no. 21, 2017.

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Kadkhodaei, Sara, Hong, Qi-Jun, van de Walle, Axel. "Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium." Physical Review B, vol. 95, no. 6, 2017.

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van de Walle, Axel, Sun, Ruoshi, Hong, Qi-Jun, Kadkhodaei, Sara. "Software tools for high-throughput CALPHAD from first-principles data." Calphad, vol. 58, 2017, pp. 70-81.

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Hong, Qi-Jun, Yasi, Joseph, van de Walle, Axel. "Tetrahedron-tiling method for crystal structure prediction." Physical Review Materials, vol. 1, no. 2, 2017.

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Tiwary, Pratyush, van de Walle, Axel. "A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics." Multiscale Materials Modeling for Nanomechanics, 2016, pp. 195-221.

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Hong, Qi-Jun, van de Walle, Axel. "A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces." Calphad, vol. 52, 2016, pp. 88-97.

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Sun, R., van de Walle, A. "Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo." Calphad, vol. 53, 2016, pp. 20-24.

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de Jong, Maarten, Qi, Liang, Olmsted, David L., van de Walle, Axel, Asta, Mark. "Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach." Physical Review B, vol. 93, no. 9, 2016.

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Chinnappan, Ravi, Panigrahi, B.K., van de Walle, Axel. "First-principles study of phase equilibrium in Ti–V, Ti–Nb, and Ti–Ta alloys." Calphad, vol. 54, 2016, pp. 125-133.

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Hong, Qi-Jun, Ushakov, Sergey V., Navrotsky, Alexandra, van de Walle, Axel. "Combined computational and experimental investigation of the refractory properties of La2Zr2O7." Acta Materialia, vol. 84, 2015, pp. 275-282.

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de Jong, Maarten, Kacher, J., Sluiter, M. H. F., Qi, L., Olmsted, D. L., van de Walle, A., Morris, J. W., Minor, A. M., Asta, M. "Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals." Phys. Rev. Lett., vol. 115, no. 6, 2015.

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Miljacic, Ljubomir, Demers, Steven, Hong, Qi-Jun, van de Walle, Axel. "Equation of state of solid, liquid and gaseous tantalum from first principles." Calphad, vol. 51, 2015, pp. 133-143.

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Hong, Qi-Jun, van de Walle, Axel. "Prediction of the material with highest known melting point from ab initio molecular dynamics calculations." Physical Review B, vol. 92, no. 2, 2015.

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van de Walle, A., Hong, Q., Kadkhodaei, S., Sun, R. "The free energy of mechanically unstable phases." Nature Communications, vol. 6, no. 1, 2015, pp. 7559.

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van de Walle, A., Hong, Q., Miljacic, L., Gopal, C. Balaji, Demers, S., Pomrehn, G., Kowalski, A., Tiwary, P. "Ab initio calculation of anisotropic interfacial excess free energies." Physical Review B, vol. 89, no. 18, 2014.

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Dalach, P., Ellis, D.E., van de Walle, A. "Adaptive cluster expansions and redox-dependent atomic ordering." Computational Materials Science, vol. 83, 2014, pp. 207-211.

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Wang, L. G., 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." Appl. Phys. Lett., vol. 104, no. 20, 2014, pp. 201903.

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Pomrehn, Gregory S., Zevalkink, Alex, Zeier, Wolfgang G., van de Walle, Axel, Snyder, G. Jeffrey. "Defect-Controlled Electronic Properties in A Zn 2 Sb 2 Zintl Phases." Angew. Chem. Int. Ed. Engl., vol. 53, no. 13, 2014, pp. 3422-3426.

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Woodward, C., van de Walle, A., Asta, M., Trinkle, D.R. "First-principles study of interfacial boundaries in Ni–Ni3Al." Acta Materialia, vol. 75, 2014, pp. 60-70.

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van de Walle, A. "Simulations provide a rare look at real melting." Science, vol. 346, no. 6210, 2014, pp. 704-705.

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Tiwary, Pratyush, van de Walle, Axel. "Accelerated molecular dynamics through stochastic iterations and collective variable based basin identification." Physical Review B, vol. 87, no. 9, 2013.

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van de Walle, A., Tiwary, P., de Jong, M., Olmsted, D.L., Asta, M., Dick, A., Shin, D., Wang, Y., Chen, L.-Q., Liu, Z.-K. "Efficient stochastic generation of special quasirandom structures." Calphad, vol. 42, 2013, pp. 13-18.

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van de Walle, Axel. "Methods for First-Principles Alloy Thermodynamics." JOM, vol. 65, no. 11, 2013, pp. 1523-1532.

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Hong, Qi-Jun, van de Walle, Axel. "Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures." The Journal of Chemical Physics, vol. 139, no. 9, 2013, pp. 094114.

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Wang, L. G., van de Walle, A. "Ab initio calculations of the melting temperatures of refractory bcc metals." Physical Chemistry Chemical Physics, vol. 14, no. 4, 2012, pp. 1529-1534.

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Gopal, Chirranjeevi Balaji, van de Walle, Axel. "Ab initio thermodynamics of intrinsic oxygen vacancies in ceria." Physical Review B, vol. 86, no. 13, 2012.

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Hong, Qi-Jun, van de Walle, Axel. "Direct first-principles chemical potential calculations of liquids." The Journal of Chemical Physics, vol. 137, no. 9, 2012, pp. 094114.

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Burton, Benjamin Paul, van de Walle, Axel. "First principles phase diagram calculations for the octahedral-interstitial system HfOx 0<=x<=1/2." Calphad, vol. 37, 2012, pp. 151-157.

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Paul Burton, Benjamin, van de Walle, Axel, T. Stokes, Harold. "First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO X , 0 ≤ X ≤1/2." Journal of the Physical Society of Japan, vol. 81, no. 1, 2012, pp. 014004.

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Burton, Benjamin Paul, van de Walle, Axel. "First principles phase diagram calculations for the octahedral-interstitial system αTiOX, 0≤X≤1/2." Calphad, vol. 39, 2012, pp. 97-103.

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Ravi, C., Panigrahi, B. K., Valsakumar, M. C., van de Walle, Axel. "First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys." Physical Review B, vol. 85, no. 5, 2012.

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de Jong, Maarten, Olmsted, David L., van de Walle, Axel, Asta, Mark. "First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys." Physical Review B, vol. 86, no. 22, 2012.

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Dalach, P., Ellis, D. E., van de Walle, A. "First-principles thermodynamic modeling of lanthanum chromate perovskites." Physical Review B, vol. 85, no. 1, 2012.

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Demers, Steven, van de Walle, Axel. "Intrinsic defects and dopability of zinc phosphide." Physical Review B, vol. 85, no. 19, 2012.

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Pomrehn, Gregory S., Toberer, Eric S., Snyder, G. Jeffrey, van de Walle, Axel. "Entropic stabilization and retrograde solubility in Zn 4 Sb 3." Physical Review B, vol. 83, no. 9, 2011.

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Burton, B. P., Demers, Steve, van de Walle, A. "First principles phase diagram calculations for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN." J. Appl. Phys., vol. 110, no. 2, 2011, pp. 023507.

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Tiwary, Pratyush, van de Walle, Axel. "Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales." Physical Review B, vol. 84, no. 10, 2011.

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Tiwary, Pratyush, van de Walle, Axel, Jeon, Byoungseon, Grønbech-Jensen, Niels. "Interatomic potentials for mixed oxide and advanced nuclear fuels." Physical Review B, vol. 83, no. 9, 2011.

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Wang, L. G., van de Walle, A., Alfè, D. "Melting temperature of tungsten from two ab initio approaches." Physical Review B, vol. 84, no. 9, 2011.

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Pomrehn, Gregory S., Toberer, Eric S., Snyder, G. Jeffrey, van de Walle, Axel. "Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn 8 Sb 7 Phase." J. Am. Chem. Soc., vol. 133, no. 29, 2011, pp. 11255-11261.

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Cockayne, Eric, van de Walle, Axel. "Building effective models from sparse but precise data: Application to an alloy cluster expansion model." Physical Review B, vol. 81, no. 1, 2010.

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Ravi, C., Sahu, H. K., Valsakumar, M. C., van de Walle, Axel. "Cluster expansion Monte Carlo study of phase stability of vanadium nitrides." Physical Review B, vol. 81, no. 10, 2010.

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Dalach, P., Ellis, D. E., van de Walle, A. "First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia." Physical Review B, vol. 82, no. 14, 2010.

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Meredig, B., Thompson, A., Hansen, H. A., Wolverton, C., van de Walle, A. "Method for locating low-energy solutions within DFT + U." Physical Review B, vol. 82, no. 19, 2010.

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Benedek, R., Thackeray, M. M., van de Walle, A. "Pourbaix-like phase diagram for lithium manganese spinels in acid." J. Mater. Chem., vol. 20, no. 2, 2010, pp. 369-374.

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Chepulskii, Roman V., Butler, W.H., van de Walle, A., Curtarolo, Stefano. "Surface segregation in nanoparticles from first principles: The case of FePt." Scripta Materialia, vol. 62, no. 4, 2010, pp. 179-182.

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Vinograd, V.L., Paulsen, N., Winkler, B., van de Walle, A. "Thermodynamics of mixing in the ternary rhombohedral carbonate solid solution, , from atomistic simulations." Calphad, vol. 34, no. 1, 2010, pp. 113-119.

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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, vol. 80, no. 17, 2009.

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Adjaoud, O., Steinle-Neumann, G., Burton, B. P., van de Walle, A. "First-principles phase diagram calculations for the HfC–TiC, ZrC–TiC, and HfC–ZrC solid solutions." Physical Review B, vol. 80, no. 13, 2009.

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van de Walle, Axel. "Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit." Calphad, vol. 33, no. 2, 2009, pp. 266-278.

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van de Walle, A. "A complete representation of structure–property relationships in crystals." Nature Materials, vol. 7, no. 6, 2008, pp. 455-458.

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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, vol. 56, no. 13, 2008, pp. 3202-3221.

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Benedek, R., van de Walle, A. "Free Energies for Acid Attack Reactions of Lithium Cobaltate." Journal of The Electrochemical Society, vol. 155, no. 10, 2008, pp. A711.

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Benedek, R., Thackeray, M. M., van de Walle, A. "Free Energy for Protonation Reaction in Lithium-Ion Battery Cathode Materials." Chemistry of Materials, vol. 20, no. 17, 2008, pp. 5485-5490.

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van de Walle, Axel, Ghosh, Gautam, Asta, Mark. "Ab initio modeling of alloy phase equilibria." Applied Computational Materials Modeling, 2007, pp. 1-34.

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Lanier, C. H., van de Walle, A., Erdman, N., Landree, E., Warschkow, O., Kazimirov, A., Poeppelmeier, K. R., Zegenhagen, J., Asta, M., Marks, L. D. "Atomic-scale structure of the Sr Ti O 3 ( 001 ) − c ( 6 × 2 ) reconstruction: Experiments and first-principles calculations." Physical Review B, vol. 76, no. 4, 2007.

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Ghosh, Gautam, van de Walle, Axel, Asta, Mark. "First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti with L12, D022, and D023 Structures." Journal of Phase Equilibria, vol. 28, no. 1, 2007, pp. 9-22.

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Shin, Dongwon, van de Walle, Axel, Wang, Yi, Liu, Zi-Kui. "First-principles study of ternary fcc solution phases from special quasirandom structures." Physical Review B, vol. 76, no. 14, 2007.

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van de Walle, A., Ellis, D. E. "First-Principles Thermodynamics of Coherent Interfaces in Samarium-Doped Ceria Nanoscale Superlattices." Phys. Rev. Lett., vol. 98, no. 26, 2007.

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Liu, Jefferson Z., Ghosh, G., van de Walle, A., Asta, M. "Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based Al − T M ( T M = Ti , Zr, Hf) alloys." Physical Review B, vol. 75, no. 10, 2007.

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Burton, B. P., van de Walle, A., Kattner, U. "First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN." J. Appl. Phys., vol. 100, no. 11, 2006, pp. 113528.

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Arroyave, R., van de Walle, A., Liu, Z.-K. "First-principles calculations of the Zn–Zr system." Acta Materialia, vol. 54, no. 2, 2006, pp. 473-482.

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Burton, B.P., van de Walle, A. "First-principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy." Chemical Geology, vol. 225, no. 3-4, 2006, pp. 222-229.

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Shin, Dongwon, Arróyave, Raymundo, Liu, Zi-Kui, Van de Walle, Axel. "Thermodynamic properties of binary hcp solution phases from special quasirandom structures." Physical Review B, vol. 74, no. 2, 2006.

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van de Walle, Axel. "Ab initio modelling: Genesis of crystal structures." Nature Materials, vol. 4, no. 5, 2005, pp. 362-363.

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Benedek, R., van de Walle, A., Gerstl, S. S.A., Asta, M., Seidman, D. N., Woodward, C. "Partitioning of solutes in multiphase Ti – Al alloys." Physical Review B, vol. 71, no. 9, 2005.

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Liu, Jefferson Z., 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, vol. 72, no. 14, 2005.

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A. van de Walle Z. Moser W. Gasior. "First-principles calculation of the Cu-Li phase diagram." Arch. Metall. Mater., vol. 49, 2004, pp. 535.

Beck, M. J., van de Walle, A., Asta, M. "Surface energetics and structure of the Ge wetting layer on Si(100)." Physical Review B, vol. 70, no. 20, 2004.

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van de Walle, A., Asta, M., Voorhees, P. W. "First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge(001) surfaces." Physical Review B, vol. 67, no. 4, 2003.

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Morgan, Dane, Wang, Billie, Ceder, Gerbrand, van de Walle, Axel. "First-principles study of magnetism in spinelMnO2." Physical Review B, vol. 67, no. 13, 2003.

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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, vol. 173, no. 2, 2003, pp. 462-475.

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Burton, B. and Van de Walle, A. "First-principles-based calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 subsolidus phase diagrams." Phys Chem Minerals, vol. 30, 2003, pp. 88.

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Wu, Eric J., Ceder, Gerbrand, van de Walle, Axel. "Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys." Physical Review B, vol. 67, no. 13, 2003.

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Morgan, Dane, Balachandran, Dinesh, Ceder, Gerbrand, van de Walle, Axel. "A Drastic Influence of Point Defects on Phase Stability in MnO2." MRS Proceedings, vol. 755, 2002.

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Walle, A., Ceder, G. "Automating first-principles phase diagram calculations." Journal of Phase Equilibria, vol. 23, no. 4, 2002, pp. 348-359.

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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, vol. 33, no. 3, 2002, pp. 735-741.

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Ghosh, G., van de Walle, A., Asta, M., Olson, G.B. "Phase stability of the Hf-Nb system: From first-principles to CALPHAD." Calphad, vol. 26, no. 4, 2002, pp. 491-511.

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Walle, A van de, Asta, M. "Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams." Modelling and Simulation in Materials Science and Engineering, vol. 10, no. 5, 2002, pp. 521-538.

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van de Walle, A., Asta, M., Ceder, G. "The alloy theoretic automated toolkit: A user guide." Calphad, vol. 26, no. 4, 2002, pp. 539-553.

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van de Walle, A., Ceder, G. "The effect of lattice vibrations on substitutional alloy thermodynamics." Reviews of Modern Physics, vol. 74, no. 1, 2002, pp. 11-45.

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van de Walle, A., Ceder, G. "First-principles computation of the vibrational entropy of ordered and disorderedPd3V." Physical Review B, vol. 61, no. 9, 2000, pp. 5972-5978.

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Morgan, Dane, Walle, Axel van de, Ceder, Gerbrand, Althoff, Jeffrey D, Fontaine, Didier de. "Vibrational thermodynamics: coupling of chemical order and size effects." Modelling and Simulation in Materials Science and Engineering, vol. 8, no. 3, 2000, pp. 295-309.

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van de Walle, A., Ceder, G. "Correcting overbinding in local-density-approximation calculations." Physical Review B, vol. 59, no. 23, 1999, pp. 14992-15001.

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van de Walle, A., Ceder, G., Waghmare, U. V. "First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni 3 Al." Phys. Rev. Lett., vol. 80, no. 22, 1998, pp. 4911-4914.

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A. van de Walle C. Tricot M. Gerspacher. "Modeling carbon black reinforcement in rubber compound." Kautschuk Gummi Kunststoffe, vol. 49, 1996, pp. 172.

Background

Education and Training

Year	Degree	Institution
2000	PhD	Massachusetts Institute of Technology

Honors and Awards

CAREER grant from the National Science Foundation (2010).

Researchers@Brown

Researchers@Brown

Axel Van De Walle

Professor of Engineering

Overview

Brown Affiliations

Publications Visualize it

Research

Research Overview

Background

Education and Training

Honors and Awards

Affiliations Visualize it

Affiliations

Teaching

Teaching