Critical evaluation of atomistic simulations of 3D dislocation configurations

Abstract

Though atomistic simulation of 3D dislocation configurations is an important objective for the analysis of problems ranging from point defect condensation to the operation of Frank-Read sources such calculations pose new challenges. In particular, use of finite sized simulation cells produce additional stresses due to the presence of fixed boundaries in the far field which can contaminate the interpretation of these simulations. This paper discusses an approximate scheme for accounting for such boundary stresses, and is illustrated via consideration of the lattice resistance encountered by straight dislocations and simulations of 3D bow out of pinned dislocation segments. These results allow for a reevaluation of the concepts of the Peierls stress and the line tension from the atomistic perspective.