Publications

Found 142 results
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Filters: Author is Van der Ven, Anton  [Clear All Filters]
2019
Toriyama, M. Y., J. L. Kaufman, and A. Van der Ven. "Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
Lebens-Higgins, Z. W., N. V. Faenza, M. D. Radin, H. Liu, S. Sallis, J. Rana, J. Vinckeviciute, P. J. Reeves, M. J. Zuba, F. Badway et al. "Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems." Materials Horizons (2019).
Goiri, J. G., S. K. Kolli, and A. Van der Ven. "Role of short- and long-range ordering on diffusion in Ni-Al alloys." Physical Review Materials 3 (2019).
Solomon, E. L. S., A. R. Natarajan, A. M. Roy, V. Sundararaghavan, A. Van der Ven, and E. A. Marquis. "Stability and strain-driven evolution of β′ precipitate in Mg-Y alloys." Acta Materialia 166 (2019).
Natarajan, A. R., and A. Van der Ven. "Toward an understanding of deformation mechanisms in metallic lithium and sodium from first principles." Chemistry of Materials (2019).
Kaufman, J. L., J. Vinckeviciute, S. Kolli, J. G. Goiri, and A. Van der Ven. "Understanding intercalation compounds for sodium-ion batteries and beyond." Philosophical Transactions of the Royal Society A 377, no. 2152 (2019).
2018
Kolli, S. K., and A. Van der Ven. "Controlling the Electrochemical Properties of Spinel Intercalation Compounds." ACS Applied Energy Materials (2018).
A. Van der Ven, J. C. Thomas, B. Puchala, and A. R. Natarajan. "First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
Kolli, S. K., and A. Van der Ven. "First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (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).
Natarajan, A. R., and A. Van der Ven. "Machine-learning the configurational energy of multicomponent crystalline solids." npj Computational Materials 4 (2018).
Casas-Cabanas, Montse, Maxwell D. Radin, Jongsik Kim, Clare P. Grey, Anton Van der Ven, and Rosa M. Palacin. "The nickel battery positive electrode revisited: stability and structure of the beta-NiOOH phase." Journal of Materials Chemistry A 6 (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).
Gunda, N. S. Harsha, B. Puchala, and A. Van der Ven. "Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods." Physical Review Materials 2 (2018).
Feng, L., D. Lv, R. K. Rhein, J. G. Goiri, M. S. Titus, A. Van der Ven, T. M. Pollock, and Y. Wang. "Shearing of γ’ particles in Co-base and Co-Ni-base superalloys." Acta Materialia 161 (2018): 99-109.
M.D. Radin, and A. Van der Ven. "Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides." Chemistry of Materials (2018).
2017
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.
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).
Thomas, John C., and Anton Van der Ven. "The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials." Journal of the Mechanics and Physics of Solids (2017).
Decolvenaere, Elizabeth, Michael Gordon, Ram Seshadri, and Anton Van der Ven. "First-principles investigation of competing magnetic interactions in (Mn, Fe) Ru 2 Sn Heusler solid solutions." Physical Review B 96 (2017): 165109.
Natarajan, Anirudh Raju, and Anton Van der Ven. "First-principles investigation of phase stability in the Mg-Sc binary alloy." Physical Review B 95 (2017): 214107.
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.
DeWitt, Stephen, Ellen L. S. Solomon, Anirudh Raju Natarajan, Vicente Araullo-Peters, Shiva Rudraraju, Larry K. Aagesen, Brian Puchala, Emmanuelle A. Marquis, Anton Van der Ven, Katsuyo Thornton et al. "Misfit-driven beta'''precipitate composition and morphology in Mg-Nd alloys." Acta Materialia 136 (2017).

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