Showing 1–20 of 26 results
/ Date/ Name
Mar 21, 2021Investigating the electronic origins of the repulsion between substitutional and interstitial solutes in hcp TiSep 21, 2023Thermodynamically Informed Priors for Uncertainty Propagation in First-Principles Statistical MechanicsSep 9, 2025Bayesian Prior Construction for Uncertainty Quantification in First-Principles Statistical MechanicsSep 21, 2023CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystalsOct 16, 2019Modeling magnetic evolution and exchange hardening in disordered magnets: The example of Mn$_{1-x}$Fe$_x$Ru$_2$Sn Heusler alloysMay 13, 2020Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMo$_4$Se$_8$Mar 23, 2026Electrochemical and thermal control of continuous phase transitions in P2-NaxNi1/3Mn2/3O2Dec 2, 2022Inducing Skyrmion Flop Transitions in Co$_8$Zn$_8$Mn$_4$ at Room TemperatureAug 2, 2011Lithium Diffusion in Graphitic CarbonJul 28, 2019Machine learning the DFT potential energy surface for inorganic halide perovskite CsPbBr$_3$Jan 19, 2020Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloysSep 23, 2021Tuning magnetic antiskyrmion stability in tetragonal inverse Heusler alloysSep 22, 2016Recovering 0 Kelvin Effective Hamiltonian Parameters from High-Temperature Disordered PhasesAug 22, 2015Mechano-chemical spinodal decomposition: A phenomenological theory of phase transformations in multi-component, crystalline solidsApr 1, 2014Three-dimensional iso-geometric solutions to general boundary value problems of Toupin's gradient elasticity theory at finite strainsNov 21, 2020MultiShifter: software to generate structural models of extended two-dimensional defects in 3D and 2D crystalsJul 7, 2021Magnetoentropic mapping and computational modeling of cycloids and skyrmions in the lacunar spinels GaV$_4$S$_8$ and GaV$_4$Se$_8$Nov 26, 2019Mapping Skyrmion Stability in Uniaxial Lacunar Spinel Magnets from First-PrinciplesSep 28, 2016Multi-physics simulations of lithiation-induced stress in Li$_{\rm 1+x}$Ti$_2$O$_4$ electrode particlesOct 17, 2024Phase stability in the Hf-N and Zr-N systems