Publications

Found 124 results
Author Title [ Type(Desc)] Year
Filters: Author is Van der Ven, A  [Clear All Filters]
Journal Article
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.
Pollock, T. M., and A. Van der Ven. "The evolving landscape for alloy design." MRS Bulletin 44, no. 4 (2019).
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.
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, and G. Ceder. "First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
Ceder, G, A Van der Ven, C Marianetti, and D Morgan. "First-principles alloy theory in oxides." Modelling and Simulation in Materials Science and Engineering 8 (2000): 311.
Arroyo y de Dompablo, ME, A Van der Ven, and G Ceder. "First-principles calculations of lithium ordering and phase stability on Li x NiO 2." Physical Review B 66 (2002): 064112.
Q. Xu, and A. Van der Ven. "First-principles investigation of metal-hydride phase stability: The Ti-H system." Physical Review B 76 (2007): 064207.
Q. Xu, and A. Van der Ven. "First-principles investigation of migration barriers and point defect complexes in B2–NiAl." Intermetallics 17 (2009): 319-329.
A. Van der Ven, M.K. Aydinol, G. Ceder, G. Kresse, and J. Hafner. "First-principles investigation of phase stability in Li x CoO 2." Physical Review B 58 (1998): 2975.
Carlier, D, A Van der Ven, Claude Delmas, and Gerbrand Ceder. "First-principles investigation of phase stability in the O2-LiCoO2 system." Chemistry of materials 15 (2003): 2651-2660.
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).
J. Bhattacharya, and A. Van der Ven. "First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2." Physical Review B 83 (2011): 144302.
Kolli, S. K., and A. Van der Ven. "First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
Smithson, H, CA Marianetti, D Morgan, A Van der Ven, A Predith, and G Ceder. "First-principles study of the stability and electronic structure of metal hydrides." Physical Review B 66 (2002): 144107.
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.
Bechtel, J. S., and A. Van der Ven. "First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (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).
M.H. Chen, B. Puchala, and A. Van der Ven. "High-temperature stability of δ′-ZrO." Calphad 51 (2015): 292-298.
Van der Ven, A, and G Ceder. "Impurity-induced van der Waals transition during decohesion." Physical Review B 67 (2003): 060101.
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.
Arroyo y de Dompablo, ME, C Marianetti, A Van der Ven, and G Ceder. "Jahn-Teller mediated ordering in layered Li x M O 2 compounds." Physical Review B 63 (2001): 144107.
B. Li, M.B. Katz, Y. Duan, X. Du, K. Zhang, L. Chen, A. Van der Ven, G.W. Graham, and X. Pan. "A Joint Theoretical and Experimental Study of Phase Equilibria and Evolution in Pt-Doped Calcium Titanate under Redox Conditions." Chemistry of Materials 27 (2015): 18-28.

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