Publications
] "Energy landscape of molecular motion in cubic methylammonium lead iodide from first-principles." The Journal of Physical Chemistry C 120 (2016): 12403-12410.
"Integrated Computational Modeling of Water Side Corrosion in Zirconium Metal Clad Under Nominal LWR Operating Conditions." JOM 68 (2016): 2900-2911.
"Li intercalation mechanisms in CaTi 5 O 11, a bronze-B derived compound." Physical Chemistry Chemical Physics 18 (2016): 32042-32049.
"Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids." npj Computational Materials 2 (2016): 16012.
"Multiphysics Simulations of Lithiation-Induced Stress in Li1+ x Ti2O4 Electrode Particles." The Journal of Physical Chemistry C 120 (2016): 27871-27881.
"Origins of phase separation in thermoelectric (Ti, Zr, Hf) NiSn half-Heusler alloys from first principles." Journal of Materials Chemistry A 4 (2016): 13949-13956.
"Phase and structural stability in Ni-Al systems from first principles." Physical Review B 94 (2016): 094111.
"Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects." Science Advances 2 (2016): e1601796.
"Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals." Chemistry of Materials 28 (2016): 7898-7904.
"Stacking-sequence changes and Na ordering in layered intercalation materials." Chemistry of Materials 28 (2016): 8640-8650.
"Anharmonicity and phase stability of antiperovskite Li 3 OCl." Physical Review B 91 (2015): 214306.
"Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids." Physical Review B 91 (2015): 224109.
"Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li–Sb electrodes." Journal of Materials Chemistry A 3 (2015): 18928-18943.
"Factors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteries." Chemistry of Materials 27 (2015): 7593-7600.
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"High-temperature stability of δ′-ZrO." Calphad 51 (2015): 292-298.
"A Joint Theoretical and Experimental Study of Phase Equilibria and Evolution in Pt-Doped Calcium Titanate under Redox Conditions." Chemistry of Materials 27 (2015): 18-28.
"Mg Intercalation in Layered and Spinel Host Crystal Structures for Mg Batteries." Inorganic chemistry 54 (2015): 4394-4402.
"Nonequilibrium pathways during electrochemical phase transformations in single crystals revealed by dynamic chemical imaging at nanoscale resolution." Advanced Energy Materials 5 (2015).
"Phase separation of full-Heusler nanostructures in half-Heusler thermoelectrics and vibrational properties from first-principles calculations." Physical Review B 92 (2015): 174102.
"Role of vibrational and configurational excitations in stabilizing the L 1 2 structure in Co-rich Co-Al-W alloys." Physical Review B 92 (2015): 174117.
"Testing predictions from density functional theory at finite temperatures: β 2-like ground states in Co-Pt." Physical Review B 92 (2015): 085119.
"Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li–S Battery System." Journal of the American Chemical Society 136 (2014): 16368-16377.
"Atomistic modeling of the order–disorder phase transformation in the Ni 2 Cr model alloy." Acta Materialia 81 (2014): 258-271.
"Designing the next generation high capacity battery electrodes." Energy & Environmental Science 7 (2014): 1760-1768.