Publications

Found 58 results
Author Title Type [ Year(Desc)]
Filters: First Letter Of Last Name is B  [Clear All Filters]
2008
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.
J. Bhattacharya, and A. Van der Ven. "Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation." Acta Materialia 56 (2008): 4226-4232.
2010
A. Van der Ven, J.C. Thomas, Q. Xu, and J. Bhattacharya. "Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
J. Bhattacharya, and A. Van der Ven. "Phase stability and nondilute Li diffusion in spinel Li 1+ x Ti 2 O 4." Physical Review B 81 (2010): 104304.
2011
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.
2012
A.A. Belak, Y. Wang, and A. Van der Ven. "Kinetics of anatase electrodes: the role of ordering, anisotropy, and shape memory effects." Chemistry of Materials 24 (2012): 2894-2898.
A.S. Dalton, A.A. Belak, and A. Van der Ven. "Thermodynamics of lithium in TiO2 (B) from first principles." Chemistry of Materials 24 (2012): 1568-1574.
2013
V. Etacheri, Y. Kuo, A. Van der Ven, and B.M. Bartlett. "Mesoporous TiO 2–B microflowers composed of (1 1 [combining macron] 0) facet-exposed nanosheets for fast reversible lithium-ion storage." Journal of Materials Chemistry A 1 (2013): 12028-12032.
A. Van der Ven, J. Bhattacharya, and A.A. Belak. "Understanding Li diffusion in Li-intercalation compounds." Accounts of chemical research 46 (2013): 1216-1225.
A. Van der Ven, J. Bhattacharya, and A.A. Belak. "Understanding Li diffusion in Li-intercalation compounds." Accounts of chemical research 46 (2013): 1216-1225.
2014
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.
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.
J. Liu, D. Chang, P. Whitfield, Y. Janssen, X. Yu, Y. Zhou, J. Bai, J. Ko, K.W. Nam, L. Wu et al. "Ionic conduction in cubic Na3TiP3O9N, a secondary Na-ion battery cathode with extremely low volume change." Chemistry of Materials 26 (2014): 3295-3305.
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.
2015
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.
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.
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.
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.
2017
D.H. Fabini, J.G. Labram, A.J. Lehner, J.S. Bechtel, H.A. Evans, A. Van der Ven, F. Wudl, M.L. Chabinyc, and R. Seshadri. "Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects." Inorganic Chemistry 56 (2017): 11-25.
2018
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).
J.S. Bechtel, and A. Van der Ven. "Octahedral tilting instabilities in inorganic halide perovskites." Physical Review Materials 2 (2018).
Faenza, N. V., N. Pereira, D. M. Halat, J. Vinckeviciute, L. Bruce, M. Radin, P. Mukherjee, F. Badway, A. Halajko, F. Cosandey et al. "Phase Evolution and Degradation Modes of R3̅m LixNi1–y–zCoyAlzO2 Electrodes Cycled Near Complete Delithiation." Chemistry of Materials (2018).
Faenza, N. V., N. Pereira, D. M. Halat, J. Vinckeviciute, L. Bruce, M. Radin, P. Mukherjee, F. Badway, A. Halajko, F. Cosandey et al. "Phase Evolution and Degradation Modes of R3̅m LixNi1–y–zCoyAlzO2 Electrodes Cycled Near Complete Delithiation." Chemistry of Materials (2018).

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