Publications
Found 185 results
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Filters: Author is Van der Ven, Anton [Clear All Filters]
First-principles theory of ionic diffusion with nondilute carriers." Physical Review B 64 (2001): 184307.
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
"First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2." Physical Review B 83 (2011): 144302.
"First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order–Disorder in the Spinel LiNi0. 5Mn1. 5O4 Cathode." Chemistry of Materials (2025).
"First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
"First-principles investigation of phase stability in the Mg-Sc binary alloy." Physical Review B 95 (2017): 214107.
"First-principles investigation of phase stability in Li x CoO 2." Physical Review B 58 (1998): 2975.
"First-principles investigation of phase stability in layered Na x CrO 2." Physical Review Materials 6 (2022): 115401.
"First-principles investigation of migration barriers and point defect complexes in B2–NiAl." Intermetallics 17 (2009): 319-329.
"First-principles investigation of metal-hydride phase stability: The Ti-H system." Physical Review B 76 (2007): 064207.
"First-principles investigation of competing magnetic interactions in (Mn, Fe) Ru 2 Sn Heusler solid solutions." Physical Review B 96 (2017): 165109.
"First-Principles Evidence for Stage Ordering in Li x CoO2." Journal of The Electrochemical Society 145 (1998): 2149-2155.
"First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
"Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites." Physical Review Materials 3, no. 11 (2019).
"Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
"Ferroelectric HfO 2 and the importance of strain." Physical Review Materials 6 (2022): 054403.
"Ferroelastic toughening: Can it solve the mechanics challenges of solid electrolytes?" Current Opinion in Solid State and Materials Science 27 (2023): 101056.
"Factors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteries." Chemistry of Materials 27 (2015): 7593-7600.
"The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials." Journal of the Mechanics and Physics of Solids (2017).
"The evolving landscape for alloy design." MRS Bulletin 44, no. 4 (2019).
"Energy landscape of molecular motion in cubic methylammonium lead iodide from first-principles." The Journal of Physical Chemistry C 120 (2016): 12403-12410.
"Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li–Sb electrodes." Journal of Materials Chemistry A 3 (2015): 18928-18943.
"Elucidating the Factors That Cause Cation Diffusion Shutdown in Spinel-Based Electrodes." Chemistry of Materials 33 (2021): 6421-6432.
"Electrochemical Oxidative Fluorination of an Oxide Perovskite." Chemistry of Materials 33 (2021): 5757-5768.
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