Publications
A unified description of ordering in HCP Mg-RE alloys." Acta Materialia 124 (2017): 620-632.
"On the early stages of precipitation in dilute Mg–Nd alloys." Acta Materialia 108 (2016): 367-379.
"First-principles investigation of phase stability in the Mg-Sc binary alloy." Physical Review B 95 (2017): 214107.
"Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions." Physical Review B 96 (2017): 134204.
"Machine-learning the configurational energy of multicomponent crystalline solids." npj Computational Materials 4 (2018).
"Connecting the Simpler Structures to Topologically Close-Packed Phases." Physical Review Letters 121 (2018).
"Toward an understanding of deformation mechanisms in metallic lithium and sodium from first principles." Chemistry of Materials (2019).
"Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys." NPJ Computational Materials 6 (2020): 80.
"Crystallography, thermodynamics and phase transitions in refractory binary alloys." Acta Materialia 200 (2020).
"Li conductivity in Li x MPO 4 (M= Mn, Fe, Co, Ni) olivine materials." Electrochemical and solid-state letters 7 (2004): A30-A32.
"Inducing skyrmion flop transitions in Co 8 Zn 8 Mn 4 at room temperature." Physical Review Materials 7 (2023): 044401.
"Ab initio study of sodium ordering in Na 0.75 Co O 2 and its relation to Co 3+/ Co 4+ charge ordering." Physical Review B 72 (2005): 172103.
"Ionic conduction in cubic Na3TiP3O9N, a secondary Na-ion battery cathode with extremely low volume change." Chemistry of Materials 26 (2014): 3295-3305.
"Cost-sensitive experimental design for atomistic modeling." In ICML Workshop on Adaptive Experimental Design and Active Learning in the Real World., 2022.
"A Joint Theoretical and Experimental Study of Phase Equilibria and Evolution in Pt-Doped Calcium Titanate under Redox Conditions." Chemistry of Materials 27 (2015): 18-28.
"Influence of plastic deformation on the magnetic properties of Heusler MnAu2Al." Physical Review Materials 5 (2021).
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems." Materials Horizons (2019).
"Distinction between Intrinsic and X-ray-Induced Oxidized Oxygen States in Li-Rich 3d Layered Oxides and LiAlO2." Journal of Physical Chemistry C 123, no. 21 (2019).
"First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
"Controlling the Electrochemical Properties of Spinel Intercalation Compounds." ACS Applied Energy Materials (2018).
"Discovering hierarchies among intermetallic crystal structures." Physical Review Materials 4 (2020).
"Elucidating the Factors That Cause Cation Diffusion Shutdown in Spinel-Based Electrodes." Chemistry of Materials 33 (2021): 6421-6432.
"Six new transformation pathways connecting simple crystal structures and common intermetallic crystal structures." Acta Materialia 221 (2021): 117429.
"Phenomenology of chiral Dzyaloshinskii-Moriya interactions in strained materials." Physical Review B 98 (2018).
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