Publications

Found 45 results
Author Title [ Type(Desc)] Year
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Journal Article
L. Barnard, G.A. Young, B. Swoboda, S. Choudhury, A. Van der Ven, D. Morgan, and J.D. Tucker. "Atomistic modeling of the order–disorder phase transformation in the Ni 2 Cr model alloy." Acta Materialia 81 (2014): 258-271.
G.H. Teichert, N.S.H. Gunda, S. Rudraraju, A.R. Natarajan, B. Puchala, K. Garikipati, and A. Van der Ven. "A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations." Computational Materials Science 128 (2017): 127-139.
H. Chi, H. Kim, J.C. Thomas, X. Su, S. Stackhouse, M. Kaviany, A. Van der Ven, X. Tang, and C. Uher. "Configuring pnicogen rings in skutterudites for low phonon conductivity." Physical Review B 86 (2012): 195209.
H. Chi, H. Kim, J.C. Thomas, X. Su, S. Stackhouse, M. Kaviany, A. Van der Ven, X. Tang, and C. Uher. "Configuring pnicogen rings in skutterudites for low phonon conductivity." Physical Review B 86 (2012): 195209.
J.C. Thomas, A. Van der Ven, J.M. Millunchick, and N.A. Modine. "Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
Rhein, Robert K., Patrick G. Callahan, Sean P. Murray, Jean-Charles Stinville, Michael S. Titus, Anton Van der Ven, and Tresa M. Pollock. "Creep Behavior of Quinary γ′-Strengthened Co-Based Superalloys." Metallurgical and Materials Transactions A 49, no. 9 (2018).
H.C. Yu, C. Ling, J. Bhattacharya, J.C. Thomas, K. Thornton, and A. Van der Ven. "Designing the next generation high capacity battery electrodes." Energy & Environmental Science 7 (2014): 1760-1768.
H.C. Yu, C. Ling, J. Bhattacharya, J.C. Thomas, K. Thornton, and A. Van der Ven. "Designing the next generation high capacity battery electrodes." Energy & Environmental Science 7 (2014): 1760-1768.
M.H. Chen, J.C. Thomas, A.R. Natarajan, and A. Van der Ven. "Effects of strain on the stability of tetragonal ZrO 2." Physical Review B 94 (2016): 054108.
J.C. Thomas, and A. Van der Ven. "Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities." Physical Review B 90 (2014): 224105.
Thomas, John C., and Anton Van der Ven. "The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials." Journal of the Mechanics and Physics of Solids (2017).
J.C. Thomas, and A. Van der Ven. "Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
Bechtel, J. S., J. C. Thomas, and A. Van der Ven. "Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites." Physical Review Materials 3, no. 11 (2019).
A. Van der Ven, J. C. Thomas, B. Puchala, and A. R. Natarajan. "First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
S.R. Lee, A.F. Wright, N.A. Modine, C.C. Battaile, S.M. Foiles, J.C. Thomas, and A. Van der Ven. "First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
A. Van der Ven, G. Ceder, M. Asta, and P.D. Tepesch. "First-principles theory of ionic diffusion with nondilute carriers." Physical Review B 64 (2001): 184307.
Thomas, J. C., J. S. Bechtel, and A. Van der Ven. "Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
N.M. Trease, I.D. Seymour, M.D. Radin, Haodong Liu, Hao Liu, S. Hy, N. Chernova, P. Parikh, A. Devaraj, K.M. Wiaderek et al. "Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2." Chemistry of Materials 28 (2016): 8170-8180.
A. Aryanfar, J.C. Thomas, A. Van der Ven, D. Xu, M. Youssef, J. Yang, B. Yildiz, and J. Marian. "Integrated Computational Modeling of Water Side Corrosion in Zirconium Metal Clad Under Nominal LWR Operating Conditions." JOM 68 (2016): 2900-2911.
Tang, Hairong, Anton Van der Ven, and Bernhardt L. Trout. "Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
Tang, Hairong, Anton Van der Ven, and Bernhardt L. Trout. "Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
A. Van der Ven, J.C. Thomas, Q. Xu, and J. Bhattacharya. "Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
H. Chi, H. Kim, J.C. Thomas, G. Shi, K. Sun, M. Abeykoon, E.S. Bozin, X. Shi, Q. Li, X. Shi et al. "Low-temperature structural and transport anomalies in Cu 2 Se." Physical Review B 89 (2014): 195209.
Teichert, G. H., A. R. Natarajan, A. Van der Ven, and K. Garikipati. "Machine learning materials physics: Integrable deep neural networks enable scale bridging by learning free energy functions." Computer Methods in Applied Mechanics and Engineering 353, no. 15 (2019).
Thomas, J. C., J. S. Bechtel, A. R. Natarajan, and A. Van der Ven. "Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).

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