Publications
Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.
"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).
"Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.
"Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
"The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials." Journal of the Mechanics and Physics of Solids (2017).
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
"Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities." Physical Review B 90 (2014): 224105.
"Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects." Science Advances 2 (2016): e1601796.
"Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
"Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2." Chemistry of Materials 28 (2016): 8170-8180.
"First-principles investigation of phase stability in Li x CoO 2." Physical Review B 58 (1998): 2975.
"Vacancy mediated substitutional diffusion in binary crystalline solids." Progress in Materials Science 55 (2010): 61-105.
"Lithium diffusion in layered Li x CoO2." Electrochemical and Solid-State Letters 3 (2000): 301-304.
"Ordering in Li x (Ni 0.5 Mn 0.5) O 2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries." Electrochemistry communications 6 (2004): 1045-1050.
"Vacancies in ordered and disordered binary alloys treated with the cluster expansion." Physical Review B 71 (2005): 054102.
"Lithium diffusion mechanisms in layered intercalation compounds." Journal of power sources 97 (2001): 529-531.
"The thermodynamics of decohesion." Acta Materialia 52 (2004): 1223-1235.
"The Role of Coherency Strains on Phase Stability in Li x FePO4: Needle Crystallites Minimize Coherency Strain and Overpotential." Journal of the Electrochemical Society 156 (2009): A949-A957.
"First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
"First-principles theory of ionic diffusion with nondilute carriers." Physical Review B 64 (2001): 184307.
"First-Principles Evidence for Stage Ordering in Li x CoO2." Journal of The Electrochemical Society 145 (1998): 2149-2155.
"Effect of surface energies and nano-particle size distribution on open circuit voltage of Li-electrodes." Electrochemistry Communications 11 (2009): 881-884.
"Phase stability of nickel hydroxides and oxyhydroxides." Journal of The Electrochemical Society 153 (2006): A210-A215.
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