Stress in ordered systems: Ginzburg-Landau-type density field theory

Abstract

We present a theoretical method for deriving the stress tensor and elastic response of ordered systems within a Ginzburg-Landau-type density field theory in the linear regime. This is based on spatially coarse graining the microscopic stress which is determined by the variation of a free energy with respect to mass displacements. We find simple expressions for the stress tensor for phase field crystal models for different crystal symmetries in two and three dimensions. Using tetradic product sums of reciprocal lattice vectors, we calculate elastic constants and show that they are directly related to the symmetries of the reciprocal lattices. We also show that except for bcc lattices there are regions of model parameters for which the elastic response is isotropic. The predicted elastic stress-strain curves are verified by numerical strain-controlled bulk and shear deformations. Since the method is independent of a reference state, it extends also to defected crystals. We exemplify this by considering an edge and screw dislocation in the simple cubic lattice.