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

Abstract

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 allows for a broad class of structural transformations. Our approach considers planar spacings, lattice symmetries, planar atomic densities, and atomic vibrational amplitudes in the unit cell, and parameterizes temperature and anisotropic surface energies. The power of our approach is demonstrated by two examples of structural phase transformations.