Publications
Crystallography and substitution patterns in the Zr O 2 − YTa O 4 system." Physical Review Materials 2 (2018).
"Crystal structure, energetics, and electrochemistry of Li2FeSiO4 polymorphs from first principles calculations." Chemistry of Materials 24 (2012): 495-503.
"Creep Behavior of Quinary γ′-Strengthened Co-Based Superalloys." Metallurgical and Materials Transactions A 49, no. 9 (2018).
"Cost-sensitive experimental design for atomistic modeling." In ICML Workshop on Adaptive Experimental Design and Active Learning in the Real World., 2022.
"Controlling the Electrochemical Properties of Spinel Intercalation Compounds." ACS Applied Energy Materials (2018).
"Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
"Connecting the Simpler Structures to Topologically Close-Packed Phases." Physical Review Letters 121 (2018).
"Configuring pnicogen rings in skutterudites for low phonon conductivity." Physical Review B 86 (2012): 195209.
"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.
"Comparing crystal structures with symmetry and geometry." npj Computational Materials 7 (2021): 164.
"Chemically induced crack instability when electrodes fracture." Journal of The Electrochemical Society 159 (2012): A1838-A1843.
"Chemical and structural factors affecting the stability of Wadsley–Roth block phases." Inorganic Chemistry 62 (2023): 17317-17332.
"Cation Diffusion Facilitated by Antiphase Boundaries in Layered Intercalation Compounds." Chemistry of Materials 34 (2022): 1889-1896.
"CASM—A software package for first-principles based study of multicomponent crystalline solids." Computational Materials Science 217 (2023): 111897.
"CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals." arXiv preprint arXiv:2309.11761 (2023).
"Atomistic modeling of the order–disorder phase transformation in the Ni 2 Cr model alloy." Acta Materialia 81 (2014): 258-271.
"Atomic transport in ordered compounds mediated by local disorder: Diffusion in B 2-Ni x Al 1- x." Physical Review B 81 (2010): 064303.
"Atomic size mismatch strain induced surface reconstructions." Applied Physics Letters 92 (2008): 062104.
"Assessing concentration dependence of fcc metal alloy diffusion coefficients using kinetic Monte Carlo." Journal of phase equilibria and diffusion 31 (2010): 250-259.
"Antiphase boundary migration as a diffusion mechanism in a P3 sodium layered oxide." Phys. Rev. Mater. 5 (2021): 055401.
"Anharmonicity and phase stability of antiperovskite Li 3 OCl." Physical Review B 91 (2015): 214306.
"Accordion Strain Accommodation Mechanism within the Epitaxially Constrained Electrode." ACS Energy Letters 3 (2018).
"Ab initio study of sodium ordering in Na 0.75 Co O 2 and its relation to Co 3+/ Co 4+ charge ordering." Physical Review B 72 (2005): 172103.
"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.
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