Publications
Found 175 results
Author Title Type [ Year] Filters: Author is Van der Ven, Anton [Clear All Filters]
First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
"First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
"First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (2018).
"Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
"Machine-learning the configurational energy of multicomponent crystalline solids." npj Computational Materials 4 (2018).
"The nickel battery positive electrode revisited: stability and structure of the beta-NiOOH phase." Journal of Materials Chemistry A 6 (2018).
"Octahedral tilting instabilities in inorganic halide perovskites." Physical Review Materials 2 (2018).
"Phase Evolution and Degradation Modes of R3̅m LixNi1–y–zCoyAlzO2 Electrodes Cycled Near Complete Delithiation." Chemistry of Materials (2018).
"Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods." Physical Review Materials 2 (2018).
"Shearing of γ’ particles in Co-base and Co-Ni-base superalloys." Acta Materialia 161 (2018): 99-109.
"Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides." Chemistry of Materials (2018).
"The evolving landscape for alloy design." MRS Bulletin 44, no. 4 (2019).
"Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites." Physical Review Materials 3, no. 11 (2019).
"Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge." Journal of Materials Chemistry A (2019).
"Machine learning materials physics: Integrable deep neural networks enable scale bridging by learning free energy functions." Computer Methods in Applied Mechanics and Engineering 353, no. 15 (2019).
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials." Nature Energy (2019).
"Modeling magnetic evoluton and exchange hardening in disordered magnets: The example of Mn1-xFexRu2Sn Heusler alloys." Physical Review Materials 3 (2019).
"Phase stability and electronic structure of tin sulfide compounds for Li-ion batteries." Journal of Physical Chemistry C (2019).
"Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
"Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems." Materials Horizons (2019).
"Role of short- and long-range ordering on diffusion in Ni-Al alloys." Physical Review Materials 3 (2019).
"Stability and strain-driven evolution of β′ precipitate in Mg-Y alloys." Acta Materialia 166 (2019).
"Toward an understanding of deformation mechanisms in metallic lithium and sodium from first principles." Chemistry of Materials (2019).
"Understanding intercalation compounds for sodium-ion batteries and beyond." Philosophical Transactions of the Royal Society A 377, no. 2152 (2019).
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