One thrust of our research is aimed at improving technologies that store and convert energy. We utilize a first principles approach to elucidate the mechanisms that govern electrochemical reactions in electroactive materials. Fundamental insights provide invaluable guidance in the design of new electrode and electrolyte chemistries.
We develop first-principles thermodynamic and kinetic descriptions of Ni, Co and Ti based super alloys for aerospace applications and of Mg based light-weight alloys for automotive applications. We also study structural oxides for high temperature applications such as thermal barrier coatings on jet-turbine blades.
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).