Multiscale Modeling of Point Defects and Free Surfaces in Semi-infinite Solids

Abstract

AbstractA Green's function method is described for multiscale modeling of point defects such as vacancies and interstitials at the atomistic level and extended defects such as free surfaces and interfaces at the macroscopic continuum level in a solid. The point defects are represented in terms of Kanzaki forces using the lattice-statics Green's function, which can model a large crystallite containing a million atoms without excessive CPU effort. The lattice-statics Green's function reduces to the continuum Green's function in the asymptotic limit which is used to model the extended defects by imposing continuum- model boundary conditions. Numerical results are presented for the displacement field on the free surface due to a vacancy in semi-infinite fcc copper.