Publications
Controlling the Electrochemical Properties of Spinel Intercalation Compounds." ACS Applied Energy Materials (2018).
"First-principles statistical mechanics of multicomponent crystals." Annual Review of Materials Research 48 (2018).
"First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
"First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions." Physical Review Materials 2 (2018).
"Hamiltonians and order parameters for crystals of orientable molecules." Physical Review B 98 (2018).
"Machine-learning the configurational energy of multicomponent crystalline solids." npj Computational Materials 4 (2018).
"Octahedral tilting instabilities in inorganic halide perovskites." Physical Review Materials 2 (2018).
"Phase Evolution and Degradation Modes of R3̅m LixNi1–y–zCoyAlzO2 Electrodes Cycled Near Complete Delithiation." Chemistry of Materials (2018).
"Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods." Physical Review Materials 2 (2018).
"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).
"A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations." Computational Materials Science 128 (2017): 127-139.
"Decohesion models informed by first-principles calculations: The ab initio tensile test." Journal of the Mechanics and Physics of Solids (2017).
"Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects." Inorganic Chemistry 56 (2017): 11-25.
"Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
"Traction curves for the decohesion of covalent crystals." Applied Physics Letters 110 (2017): 021910.
"A unified description of ordering in HCP Mg-RE alloys." Acta Materialia 124 (2017): 620-632.
"Dynamic Stereochemical Activity of the Sn2+ Lone Pair in Perovskite CsSnBr3." Journal of the American Chemical Society 138 (2016): 11820-11832.
"On the early stages of precipitation in dilute Mg–Nd alloys." Acta Materialia 108 (2016): 367-379.
"Effects of strain on the stability of tetragonal ZrO 2." Physical Review B 94 (2016): 054108.
"Energy landscape of molecular motion in cubic methylammonium lead iodide from first-principles." The Journal of Physical Chemistry C 120 (2016): 12403-12410.
"Integrated Computational Modeling of Water Side Corrosion in Zirconium Metal Clad Under Nominal LWR Operating Conditions." JOM 68 (2016): 2900-2911.
"Li intercalation mechanisms in CaTi 5 O 11, a bronze-B derived compound." Physical Chemistry Chemical Physics 18 (2016): 32042-32049.
"Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids." npj Computational Materials 2 (2016): 16012.
"Multiphysics Simulations of Lithiation-Induced Stress in Li1+ x Ti2O4 Electrode Particles." The Journal of Physical Chemistry C 120 (2016): 27871-27881.
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