Free Energy Functionals for Efficient Phase Field Crystal Modeling of Structural Phase Transformations

The phase field crystal (PFC) method is a promising technique for modeling materials with atomic resolution on mesoscopic time scales. While numerically more efficient than classical density functional theory (CDFT), its single mode free energy limits the complexity of structural transformations that can be simulated. We introduce a new PFC model inspired by CDFT, which uses a systematic construction of two-particle correlation functions that …