13 citations · 15 across the 6 of their papers we have counts for
6 papers
Chemo-mechanics in alloy phase stability
Sesha Sai Behara, John C. Thomas, Brian Puchala +1
We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach r…
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…
Ferroelastic toughening: can it solve the mechanics challenges of solid electrolytes?
Anton Van der Ven, Robert M. McMeeking, Raphaële J. Clément +1
The most promising solid electrolytes for all-solid-state Li batteries are oxide and sulfide ceramics. Current ceramic solid electrolytes are brittle and lack the toughness to with…
Multi-physics simulations of lithiation-induced stress in LiTiO electrode particles
Tonghu Jiang, Shiva Rudraraju, Anindya Roy +3
Cubic spinel LiTiO is a promising electrode material as it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithia…
Recovering 0 Kelvin Effective Hamiltonian Parameters from High-Temperature Disordered Phases
Elizabeth Decolvenaere, Michael J. Gordon, Anton Van der Ven
Effective Hamiltonians, when used in tandem with statistical mechanics techniques, offer a rigorous connection between 0 Kelvin ab-initio predictions and finite temperature experim…
A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations
Gregory H. Teichert, N. S. Harsha Gunda, Shiva Rudraraju +4
Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport,…