Publications
Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation." Physical Review B 70 (2004): 045420.
"Phase Evolution and Degradation Modes of R3̅m LixNi1–y–zCoyAlzO2 Electrodes Cycled Near Complete Delithiation." Chemistry of Materials (2018).
"Phase separation of full-Heusler nanostructures in half-Heusler thermoelectrics and vibrational properties from first-principles calculations." Physical Review B 92 (2015): 174102.
"Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.
"Phase stability and electronic structure of tin sulfide compounds for Li-ion batteries." Journal of Physical Chemistry C (2019).
"Phase stability and nondilute Li diffusion in spinel Li 1+ x Ti 2 O 4." Physical Review B 81 (2010): 104304.
"Phase stability and transport mechanisms in antiperovskite Li3OCl and Li3OBr superionic conductors." Chemistry of Materials 25 (2013): 4663-4670.
"Phase stability of nickel hydroxides and oxyhydroxides." Journal of The Electrochemical Society 153 (2006): A210-A215.
"Phase transformations and volume changes in spinel LixMn 2 O 4." Solid State Ionics 135 (2000): 21-32.
"Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
"Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods." Physical Review Materials 2 (2018).
"Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems." Materials Horizons (2019).
"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.
"Role of short- and long-range ordering on diffusion in Ni-Al alloys." Physical Review Materials 3 (2019).
"The role of surface and interface energy on phase stability of nanosized insertion compounds." Advanced Materials 21 (2009): 2703-2709.
"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.
"Shearing of γ’ particles in Co-base and Co-Ni-base superalloys." Acta Materialia 161 (2018): 99-109.
"Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides." Chemistry of Materials (2018).
"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.
"Solute embrittlement of SiC." Journal of Applied Physics 116 (2014): 113504.
"Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects." Science Advances 2 (2016): e1601796.
"Stability and strain-driven evolution of β′ precipitate in Mg-Y alloys." Acta Materialia 166 (2019).
"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.
"Structural order-disorder transitions and phonon conductivity of partially filled skutterudites." Physical review letters 105 (2010): 265901.
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