Publications

Found 112 results
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Filters: Author is A. Van der Ven  [Clear All Filters]
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F
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).
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.
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.
Kolli, S. K., and A. Van der Ven. "First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (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.
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).
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.
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.
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.
A. Van der Ven, and G. Ceder. "First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
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.
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.
E
Pollock, T. M., and A. Van der Ven. "The evolving landscape for alloy design." MRS Bulletin 44, no. 4 (2019).
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.
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.
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.
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.
A. Van der Ven, and M. Wagemaker. "Effect of surface energies and nano-particle size distribution on open circuit voltage of Li-electrodes." Electrochemistry Communications 11 (2009): 881-884.
Q. Xu, and A. Van der Ven. "The effect of large vacancy concentration on intrinsic and interdiffusion coefficients: A first-principle study of B2-NiAl." Acta Materialia 59 (2011): 1095-1104.
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.
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.

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