Publications
Found 60 results
Author Title Type [ Year
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Misfit-driven beta'''precipitate composition and morphology in Mg-Nd alloys." Acta Materialia 136 (2017).
"Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
"Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions." Physical Review B 96 (2017): 134204.
"Effects of strain on the stability of tetragonal ZrO 2." Physical Review B 94 (2016): 054108.
"Identifying the Distribution of Al3+ in LiNi0.8Co0.15Al0.05O2." Chemistry of Materials 28 (2016): 8170-8180.
"Integrated Computational Modeling of Water Side Corrosion in Zirconium Metal Clad Under Nominal LWR Operating Conditions." JOM 68 (2016): 2900-2911.
"Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects." Science Advances 2 (2016): e1601796.
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"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.
"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.
"Designing the next generation high capacity battery electrodes." Energy & Environmental Science 7 (2014): 1760-1768.
"Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities." Physical Review B 90 (2014): 224105.
"Low-temperature structural and transport anomalies in Cu 2 Se." Physical Review B 89 (2014): 195209.
"Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.
"Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
"Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
"Surface reconstruction stability and configurational disorder on Bi-terminated GaAs (001)." Physical Review B 87 (2013): 035313.
"Configuring pnicogen rings in skutterudites for low phonon conductivity." Physical Review B 86 (2012): 195209.
"Configuring pnicogen rings in skutterudites for low phonon conductivity." Physical Review B 86 (2012): 195209.
"Simulations of the Kirkendall-effect-induced deformation of thermodynamically ideal binary diffusion couples with general geometries." Metallurgical and Materials Transactions A 43 (2012): 3481-3500.
"Tracking lithium transport and electrochemical reactions in nanoparticles." Nature communications 3 (2012): 1201.
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
"Structural order-disorder transitions and phonon conductivity of partially filled skutterudites." Physical review letters 105 (2010): 265901.
"Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.
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