Publications
] "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.
"Creep Behavior of Quinary γ′-Strengthened Co-Based Superalloys." Metallurgical and Materials Transactions A 49, no. 9 (2018).
"Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids." npj Computational Materials 2 (2016): 16012.
"Three-dimensional isogeometric solutions to general boundary value problems of Toupin’s gradient elasticity theory at finite strains." Computer Methods in Applied Mechanics and Engineering 278 (2014): 705-728.
"Crystal structure, energetics, and electrochemistry of Li2FeSiO4 polymorphs from first principles calculations." Chemistry of Materials 24 (2012): 495-503.
"Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMo4Se8." Physical Review Materials 4 (2020).
"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.
"First-principles study of the stability and electronic structure of metal hydrides." Physical Review B 66 (2002): 144107.
"Stability and strain-driven evolution of β′ precipitate in Mg-Y alloys." Acta Materialia 166 (2019).
"Assessing concentration dependence of fcc metal alloy diffusion coefficients using kinetic Monte Carlo." Journal of phase equilibria and diffusion 31 (2010): 250-259.
"Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation." Physical Review B 70 (2004): 045420.
"Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
"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.
"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).
"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).
"Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities." Physical Review B 90 (2014): 224105.
"Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.
"Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
"Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
"Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.
"Surface atomic order of compound III-V semiconductor alloys at finite temperature." Physical Review B 80 (2009): 125315.
"The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials." Journal of the Mechanics and Physics of Solids (2017).
"Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
"Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).