Publications

Found 206 results
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2017
Radin, Maxwell D., Sunny Hy, Mahsa Sina, Chengcheng Fang, Haodong Liu, Julija Vinckeviciute, Minghao Zhang, Stanley M Whittingham, Shirley Y Meng, and Anton Van der Ven. "Narrowing the Gap between Theoretical and Practical Capacities in Li-Ion Layered Oxide Cathode Materials." Advanced Energy Materials (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).
Radin, Maxwell D., Judith Alvarado, Ying Shirley Meng, and Anton Van der Ven. "Role of crystal symmetry in the reversibility of stacking-sequence changes in layered intercalation electrodes." Nano Letters 17, no. 12 (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.
R.A. Enrique, and A. Van der Ven. "Traction curves for the decohesion of covalent crystals." Applied Physics Letters 110 (2017): 021910.
A.R. Natarajan, and A. Van der Ven. "A unified description of ordering in HCP Mg-RE alloys." Acta Materialia 124 (2017): 620-632.
2016
D.H. Fabini, G. Laurita, J.S. Bechtel, C.C. Stoumpos, H.A. Evans, A.G. Kontos, Y.S. Raptis, R. Falaras, A. Van der Ven, M.G. Kanatzidis et al. "Dynamic Stereochemical Activity of the Sn2+ Lone Pair in Perovskite CsSnBr3." Journal of the American Chemical Society 138 (2016): 11820-11832.
A.R. Natarajan, E.L.S. Solomon, B. Puchala, E.A. Marquis, and A. Van der Ven. "On the early stages of precipitation in dilute Mg–Nd alloys." Acta Materialia 108 (2016): 367-379.
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.S. Bechtel, R. Seshadri, and A. Van der Ven. "Energy landscape of molecular motion in cubic methylammonium lead iodide from first-principles." The Journal of Physical Chemistry C 120 (2016): 12403-12410.
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.
D. Chang, and A. Van der Ven. "Li intercalation mechanisms in CaTi 5 O 11, a bronze-B derived compound." Physical Chemistry Chemical Physics 18 (2016): 32042-32049.
S. Rudraraju, A. Van der Ven, and K. Garikipati. "Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids." npj Computational Materials 2 (2016): 16012.
T. Jiang, S. Rudraraju, A. Roy, A. Van der Ven, K. Garikipati, and M.L. Falk. "Multiphysics Simulations of Lithiation-Induced Stress in Li1+ x Ti2O4 Electrode Particles." The Journal of Physical Chemistry C 120 (2016): 27871-27881.
A. Page, A. Van der Ven, P.F.P. Poudeu, and C. Uher. "Origins of phase separation in thermoelectric (Ti, Zr, Hf) NiSn half-Heusler alloys from first principles." Journal of Materials Chemistry A 4 (2016): 13949-13956.
J.G. Goiri, and A. Van der Ven. "Phase and structural stability in Ni-Al systems from first principles." Physical Review B 94 (2016): 094111.
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.
M.D. Radin, and A. Van der Ven. "Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals." Chemistry of Materials 28 (2016): 7898-7904.
J. Vinckeviciute, M.D. Radin, and A. Van der Ven. "Stacking-sequence changes and Na ordering in layered intercalation materials." Chemistry of Materials 28 (2016): 8640-8650.
2015
M.H. Chen, A. Emly, and A. Van der Ven. "Anharmonicity and phase stability of antiperovskite Li 3 OCl." Physical Review B 91 (2015): 214306.
A.A. Belak, and A. Van der Ven. "Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids." Physical Review B 91 (2015): 224109.
D. Chang, H. Huo, K.E. Johnston, M. Ménétrier, L. Monconduit, C.P. Grey, and A. Van der Ven. "Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li–Sb electrodes." Journal of Materials Chemistry A 3 (2015): 18928-18943.
D. Chang, M.H. Chen, and A. Van der Ven. "Factors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteries." Chemistry of Materials 27 (2015): 7593-7600.
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.

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