31 citations · 80 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…
Counterintuitive Reconstruction of the Polar O-Terminated ZnO Surface With Zinc Vacancies and Hydrogen
Ryan Jacobs, Bing Zheng, Brian Puchala +3
Understanding the structure of ZnO surface reconstructions and their resultant properties is crucial to the rational design of ZnO-containing devices ranging from optoelectronics t…
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,…
Elastic effects on relaxation volume tensor calculations
B. Puchala, M. L. Falk, K. Garikipati
Relaxation volume tensors quantify the effect of stress on diffusion of crystal defects. Continuum linear elasticity predicts that calculations of these parameters using periodic b…
The continuum elastic and atomistic viewpoints on the formation volume and strain energy of a point defect
K. Garikipati, M. L. Falk, M. Bouville +2
We discuss the roles of continuum linear elasticity and atomistic calculations in determining the formation volume and the strain energy of formation of a point defect in a crystal…