Publications

Found 130 results
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Filters: Author is A. Van der Ven  [Clear All Filters]
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A
K.A. See, M. Leskes, J.M. Griffin, S. Britto, P.D. Matthews, A. Emly, A. Van der Ven, D.S. Wright, A.J. Morris, C.P. Grey et al. "Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li–S Battery System." Journal of the American Chemical Society 136 (2014): 16368-16377.
Y.S. Meng, A. Van der Ven, M.K.Y. Chan, and G. Ceder. "Ab initio study of sodium ordering in Na 0.75 Co O 2 and its relation to Co 3+/ Co 4+ charge ordering." Physical Review B 72 (2005): 172103.
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.
B. Swoboda, A. Van der Ven, and D. Morgan. "Assessing concentration dependence of fcc metal alloy diffusion coefficients using kinetic Monte Carlo." Journal of phase equilibria and diffusion 31 (2010): 250-259.
J.E. Bickel, N.A. Modine, A. Van der Ven, and J.M. Millunchick. "Atomic size mismatch strain induced surface reconstructions." Applied Physics Letters 92 (2008): 062104.
Q. Xu, and A. Van der Ven. "Atomic transport in ordered compounds mediated by local disorder: Diffusion in B 2-Ni x Al 1- x." Physical Review B 81 (2010): 064303.
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.
C
Y. Qi, Q. Xu, and A. Van der Ven. "Chemically induced crack instability when electrodes fracture." Journal of The Electrochemical Society 159 (2012): A1838-A1843.
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.
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.
Kolli, S. K., and A. Van der Ven. "Controlling the Electrochemical Properties of Spinel Intercalation Compounds." ACS Applied Energy Materials (2018).
A. Saracibar, A. Van der Ven, and M.E. Arroyo- de Dompablo. "Crystal structure, energetics, and electrochemistry of Li2FeSiO4 polymorphs from first principles calculations." Chemistry of Materials 24 (2012): 495-503.
Natarajan, A. R., P. Dolin, and A. Van der Ven. "Crystallography, thermodynamics and phase transitions in refractory binary alloys." Acta Materialia 200 (2020).
D
Enrique, R. A., and A. Van der Ven. "Decohesion models informed by first-principles calculations: The ab initio tensile test." Journal of the Mechanics and Physics of Solids (2017).
Kitchaev, D. A., J. Vinckeviciute, and A. Van der Ven. "Delocalized metal-oxygen pi-redox is the origin of anomalous nonhysteretic capacity in Li-ion and Na-ion cathode materials." Journal of the American Chemical Society 143, no. 4 (2021).
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.
Kolli, S. K., A. R. Natarajan, J. C. Thomas, T. M. Pollock, and A. Van der Ven. "Discovering hierarchies among intermetallic crystal structures." Physical Review Materials 4 (2020).
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.
E
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.
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.
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. 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.
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.

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