Publications
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 evolution and skyrmionic phase diagram of the lacunar spinel GaMo4Se8." Physical Review Materials 4 (2020).
"Structural order-disorder transitions and phonon conductivity of partially filled skutterudites." Physical review letters 105 (2010): 265901.
"Substitutional diffusion and Kirkendall effect in binary crystalline solids containing discrete vacancy sources and sinks." Acta Materialia 55 (2007): 6690-6704.
"Surface atomic order of compound III-V semiconductor alloys at finite temperature." Physical Review B 80 (2009): 125315.
"Surface reconstruction stability and configurational disorder on Bi-terminated GaAs (001)." Physical Review B 87 (2013): 035313.
"Surface segregation and ordering of alloy surfaces in the presence of adsorbates." Physical Review B 72 (2005): 205409.
"Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.
"Testing predictions from density functional theory at finite temperatures: β 2-like ground states in Co-Pt." Physical Review B 92 (2015): 085119.
"Theory of grain boundary diffusion induced by the Kirkendall effect." Applied Physics Letters 93 (2008): 091908.
"Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations." physical Review B 82 (2010): 125416.
"The thermodynamics of decohesion." Acta Materialia 52 (2004): 1223-1235.
"Thermodynamics of lithium in TiO2 (B) from first principles." Chemistry of Materials 24 (2012): 1568-1574.
"Thermodynamics of spinel Li x TiO 2 from first principles." Chemical Physics 317 (2005): 130-136.
"Thermodynamics of the Zr-O system from first-principles calculations." Physical Review B 88 (2013): 094108.
"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.
"Ti-and Zr-based metal-air batteries." Journal of Power Sources 242 (2013): 400-404.
"Toward an understanding of deformation mechanisms in metallic lithium and sodium from first principles." Chemistry of Materials (2019).
"Tracking lithium transport and electrochemical reactions in nanoparticles." Nature communications 3 (2012): 1201.
"Traction curves for the decohesion of covalent crystals." Applied Physics Letters 110 (2017): 021910.
"A two-step oxidation mechanism controlled by Mn migration explains the first-cycle activation behavior of Li2MnO3-based Li-excess materials." Chemistry of Materials (2021).
"Understanding intercalation compounds for sodium-ion batteries and beyond." Philosophical Transactions of the Royal Society A 377, no. 2152 (2019).
"Understanding Li diffusion in Li-intercalation compounds." Accounts of chemical research 46 (2013): 1216-1225.
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