Publications
] "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).
"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).
"Crystallography, thermodynamics and phase transitions in refractory binary alloys." Acta Materialia 200 (2020).
"Discovering hierarchies among intermetallic crystal structures." Physical Review Materials 4 (2020).
"Interfacial structure and strain accommodation in two-phase NbCo1.2Sn Heusler intermetallics." Physical Review Materials 4 (2020).
"Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys." NPJ Computational Materials 6 (2020): 80.
"Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles." Physical Review B 101 (2020).
"Multielectron, Cation and Anion Redox in Lithium-Rich Iron Sulfide Cathodes." Journal of the American Chemical Society 142, no. 14 (2020).
"NEXT Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb9O25." Chemistry of Materials 32 (2020).
"Order-disorder versus displacive transitions in Jahn-Teller active layered materials." Physical Review Materials 4 (2020).
"Ordering and Structural Transformations in Layered KxCrO2 for K-Ion Batteries." Chemistry of Materials 32, no. 15 (2020).
"Rechargeable Alkali-Ion Battery Materials: Theory and Computation." Chemical Reviews 120, no. 14 (2020).
"Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys." Computer Methods in Applied Mechanics and Engineering 371 (2020).
"Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMo4Se8." Physical Review Materials 4 (2020).