Method development

A major focus of our research is devoted to the development of statistical mechanics methods to predict thermodynamic and kinetic properties of complex multi-component solids, including finite temperature phase stability, non-dilute diffusion and phase transformations. Our group develops the automated statistical mechanical software suite CASM (A clusters approach to statistical mechanics).

  • Finite temperature phase stability (configurational disorder and anharmonicity)
  • Diffusion
  • Chemo mechanics
  • Surface reconstructions