Atomic scale lattice distortions and domain wall profiles

Abstract

We present an atomic scale theory of lattice distortions using strain related variables and their constraint equations. Our approach connects constrained {\it atomic length} scale variations to {\it continuum} elasticity and describes elasticity at several length scales. We apply the approach to a two-dimensional square lattice with a monatomic basis, and find the elastic deformations and hierarchical atomic relaxations in the vicinity of a domain wall between two different homogeneous strain states. We clarify the microscopic origin of gradient terms, some of which are included phenomenologically in Ginzburg-Landau theory, by showing that they are anisotropic.