Atomic scale lattice distortions and domain wall profiles

الأصل · EN

We present an atomic scale theory of lattice distortions using strain related variables and their constraint equations. Our approach connects constrained atomic length scale variations to 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.