Publications
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.
"Dynamic Stereochemical Activity of the Sn2+ Lone Pair in Perovskite CsSnBr3." Journal of the American Chemical Society 138 (2016): 11820-11832.
"On the early stages of precipitation in dilute Mg–Nd alloys." Acta Materialia 108 (2016): 367-379.
"Effects of strain on the stability of tetragonal ZrO 2." Physical Review B 94 (2016): 054108.
"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.
"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.
"Decohesion models informed by first-principles calculations: The ab initio tensile test." Journal of the Mechanics and Physics of Solids (2017).
"Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects." Inorganic Chemistry 56 (2017): 11-25.
"Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
"Traction curves for the decohesion of covalent crystals." Applied Physics Letters 110 (2017): 021910.
"A unified description of ordering in HCP Mg-RE alloys." Acta Materialia 124 (2017): 620-632.
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