Green's function boundary conditions in two-dimensional and three-dimensional atomistic simulations of dislocations

A method for dynamically updating the boundary conditions of atomistic simulations is presented. The lattice Green's function boundary relaxation method, originally introduced by Sinclair et al. in 1978, is extended to treat three-dimensional (3D) simulations. The boundary conditions for two-dimensional (2D) and 3D defect cells are evaluated using line and point force distributions respectively. The method is general and has been incorporated...