Publications

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A

Chen M-H, Emly A, Van der Ven A. 2015. Anharmonicity and phase stability of antiperovskite Li 3 OCl. Physical Review B. 91:214306.

Kaufman JL, Van der Ven A. 2021. Antiphase boundary migration as a diffusion mechanism in a P3 sodium layered oxide. Physical Review Materials. 5:055401.

C

Natarajan ARaju, Van der Ven A. 2019. Connecting the Simpler Structures to Topologically Close-Packed Phases. Physical review letters. 121:255701.

Rhein RK, Callahan PG, Murray SP, Stinville J-C, Titus MS, Van der Ven A, Pollock TM. 2018. Creep Behavior of Quinary γ′-Strengthened Co-Based Superalloys. Metallurgical and Materials Transactions A. :1-9.

D

Kolli SKrishna, Natarajan ARaju, Thomas JC, Pollock TM, Van der Ven A. 2020. Discovering hierarchies among intermetallic crystal structures. Physical Review Materials. 4:113604.

Fabini DH, Laurita G, Bechtel JS, Stoumpos CC, Evans HA, Kontos AG, Raptis YS, Falaras P, Van der Ven A, Kanatzidis MG et al.. 2016. Dynamic Stereochemical Activity of the Sn2+ Lone Pair in Perovskite CsSnBr3. Journal of the American Chemical Society. 138:11820–11832.

E

Chen M-H, Thomas JC, Natarajan ARaju, Van der Ven A. 2016. Effects of strain on the stability of tetragonal ZrO 2. Physical Review B. 94(5):054108.

Bechtel JS, Seshadri R, Van der Ven A. 2016. Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First Principles. Journal of Physical Chemistry C. 120(23):12403-12410.

Thomas JC, Van der Ven A. 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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Chang D, Chen M-H, Van der Ven A. 2015. Factors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteries. Chemistry of Materials. 27:7593–7600.

Natarajan ARaju, Van der Ven A. 2017. First-principles investigation of phase stability in the Mg-Sc binary alloy. Physical Review B. 95:214107.

H

Chen M-H, Puchala B, Van der Ven A. 2015. High-temperature stability of $δ$′-ZrO. Calphad. 51:292–298.

I

Levin EE, Kitchaev DA, Eggeler YM, Mayer JA, Behera P, Gianola DS, Van der Ven A, Pollock TM, Seshadri R. 2021. Influence of plastic deformation on the magnetic properties of Heusler MnAu 2 Al. Physical Review Materials. 5:014408.

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Natarajan ARaju, Van der Ven A. 2020. Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys. arXiv preprint arXiv:2001.06912.

M

Natarajan ARaju, Van der Ven A. 2019. Machine-learning the configurational energy of multicomponent crystalline solids. npj Computational Materials. 4:56.

Zuo JL, Kitchaev D, Schueller EC, Bocarsly JD, Seshadri R, Van der Ven A, Wilson SD. 2021. Magnetoentropic mapping and computational modeling of cycloids and skyrmions in the lacunar spinels GaV 4 S 8 and GaV 4 Se 8. Physical Review Materials. 5:054410.

Radin MD, Vinckeviciute J, Seshadri R, Van der Ven A. 2019. Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials. Nature Energy. 4:639–646.

Radin MD, Vinckeviciute J, Seshadri R, Van der Ven A. 2019. Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials. Nature Energy. :1.

Kitchaev DA, Schueller EC, Van der Ven A. 2020. Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles. Physical Review B. 101:054409.

Decolvenaere E, Levin E, Seshadri R, Van der Ven A. 2019. Modeling magnetic evolution and exchange hardening in disordered magnets: The example of Mn 1- x Fe x Ru 2 Sn Heusler alloys. Physical Review Materials. 3:104411.

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Kaufman JL, Van der Ven A. 2020. Ordering and Structural Transformations in Layered K x CrO2 for K-Ion Batteries. Chemistry of Materials. 32:6392–6400.

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Goiri JGabriel, Van der Ven A. 2016. Phase and structural stability in Ni-Al systems from first principles. Physical Review B. 94(9):14.

R

Rhein RK, Dodge PC, Chen M-H, Titus MS, Pollock TM, Van der Ven A. 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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Radin MD, Van der Ven A. 2017. Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides. Chemistry of Materials. 30:607–618.

Radin MD, Van der Ven A. 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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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.