2 papers
cond-mat.stat-mech2025
Bayesian Prior Construction for Uncertainty Quantification in First-Principles Statistical Mechanics
Derick E. Ober, Sesha Sai Behara, Anton Van der Ven
First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrog…
cond-mat.mtrl-sci2023
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…