Knowledge of the phase diagrams for multicomponent materials is essential to their design and optimization. The CALPHAD method combines experimentally determined thermodynamic parameters and first-principles calculations so that the Gibbs-free energy curves of an material system can be computed. The curves can then be used to determine phase-diagrams.
Currently, CALPHAD work by the Voorhees group is focused on the design and optimization of thermoelectric materials, in collaboration with QuestTek LLC. Past work has revolved around the design of in-situ silicon composites as part of CHiMaD. More information about this past project can be found here.