Publications

Found 45 results
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2019
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).
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).
Toriyama, M. Y., J. L. Kaufman, and A. Van der Ven. "Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
2018
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).
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).
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).
Feng, L., D. Lv, R. K. Rhein, J. G. Goiri, M. S. Titus, A. Van der Ven, T. M. Pollock, and Y. Wang. "Shearing of γ’ particles in Co-base and Co-Ni-base superalloys." Acta Materialia 161 (2018): 99-109.
2017
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.
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).
DeWitt, Stephen, Ellen L. S. Solomon, Anirudh Raju Natarajan, Vicente Araullo-Peters, Shiva Rudraraju, Larry K. Aagesen, Brian Puchala, Emmanuelle A. Marquis, Anton Van der Ven, Katsuyo Thornton et al. "Misfit-driven beta'''precipitate composition and morphology in Mg-Nd alloys." Acta Materialia 136 (2017).
Thomas, J. C., and A. Van der Ven. "Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
Natarajan, Anirudh Raju, John C. Thomas, Brian Puchala, and Anton Van der Ven. "Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions." Physical Review B 96 (2017): 134204.
2016
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.
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.
M.S. Titus, R.K. Rhein, P.B. Wells, P.C. Dodge, G.B. Viswanathan, M.J. Mills, A. Van der Ven, and T.M. Pollock. "Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects." Science Advances 2 (2016): e1601796.
2015
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.
R.K. Rhein, P.C. Dodge, M.H. Chen, M.S. Titus, T.M. Pollock, and A. Van der Ven. "Role of vibrational and configurational excitations in stabilizing the L 1 2 structure in Co-rich Co-Al-W alloys." Physical Review B 92 (2015): 174117.
2014
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.
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.
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.
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.
J.C. Thomas, J.M. Millunchick, A. Van der Ven, and N.A. Modine. "Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.

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