27 citations · 46 across the 4 of their papers we have counts for
5 papers · 1 filter
CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals
Brian Puchala, John C. Thomas, Anton Van der Ven
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a mate…
Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMoSe
Emily C. Schueller, Daniil A. Kitchaev, Julia L. Zuo +4
In the lacunar spinels, the electronic structure is described on the basis of inter- and intra-cluster interactions of tetrahedral clusters, and tuning these can le…
Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys
Anirudh Raju Natarajan, Anton Van der Ven
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault…
Modeling magnetic evolution and exchange hardening in disordered magnets: The example of MnFeRuSn Heusler alloys
Elizabeth Decolvenaere, Emily Levin, Ram Seshadri +1
We demonstrate how exchange hardening can arise in a chemically-disordered solid solution from a first-principles statistical mechanics approach. A general mixed-basis chemical and…
Machine learning the DFT potential energy surface for inorganic halide perovskite CsPbBr
John C. Thomas, Jonathon S. Bechtel, Anirudh Raju Natarajan +1
Structural phase transitions as a function of temperature dictate the structure--functionality relationships in many technologically important materials. Harmonic Hamiltonians have…