Publications
Filters: Author is Van der Ven, Anton [Clear All Filters]
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2015. Anharmonicity and phase stability of antiperovskite Li 3 OCl. Physical Review B. 91:214306.
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2015. Factors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteries. Chemistry of Materials. 27:7593–7600.
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2015. High-temperature stability of $δ$′-ZrO. Calphad. 51:292–298.
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2015. Role of vibrational and configurational excitations in stabilizing the L 1 2 structure in Co-rich Co-Al-W alloys. Physical Review B. 92:174117.
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2015. Testing predictions from density functional theory at finite temperatures: $\beta$ 2-like ground states in Co-Pt. Physical Review B. 92:085119.
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2016. Dynamic Stereochemical Activity of the Sn2+ Lone Pair in Perovskite CsSnBr3. Journal of the American Chemical Society. 138:11820–11832.
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2016. Effects of strain on the stability of tetragonal ZrO 2. Physical Review B. 94(5):054108.
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2016. Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First Principles. Journal of Physical Chemistry C. 120(23):12403-12410.
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2016. Phase and structural stability in Ni-Al systems from first principles. Physical Review B. 94(9):14.
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2016. Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals. Chemistry of Materials. 28:7898–7904.
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2016. Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals. Chemistry of Materials. 28(21):7898–7904.
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2016. Stacking-sequence changes and Na ordering in layered intercalation materials. Chemistry of Materials. 28:8640–8650.
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2017. The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials. Journal of the Mechanics and Physics of Solids. 107:76–95.
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2017. First-principles investigation of phase stability in the Mg-Sc binary alloy. Physical Review B. 95:214107.
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2017. Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides. Chemistry of Materials. 30:607–618.
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2017. A unified description of ordering in HCP Mg-RE alloys. Acta Materialia. 124:620–632.
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2018. Creep Behavior of Quinary γ′-Strengthened Co-Based Superalloys. Metallurgical and Materials Transactions A. :1-9.
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2019. Connecting the Simpler Structures to Topologically Close-Packed Phases. Physical review letters. 121:255701.
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2019. Machine-learning the configurational energy of multicomponent crystalline solids. npj Computational Materials. 4:56.
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2019. Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials. Nature Energy. :1.
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2019. Understanding intercalation compounds for sodium-ion batteries and beyond. Philosophical Transactions of the Royal Society A. 377:20190020.
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2020. Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys. arXiv preprint arXiv:2001.06912.
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2020. Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles. Physical Review B. 101:054409.
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2020. Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMo $ _4 $ Se $ _8$. arXiv preprint arXiv:2005.06662.