A Molecular Dynamics-Informed Probabilistic Cross-Slip Model in Discrete Dislocation Dynamics

Abstract

Abstract We present here a quantitative study of dislocation cross-slip, an essential thermally activated process in deformation of metals, in discrete dislocation dynamics (DDD) simulations. We implemented a stress-dependent line-tension model in DDD simulations, with minimal information from molecular dynamics (MD) simulations. This model allows reproducing in DDD simulations the probabilistic cross-slip rate calculated in MD simulations for Cu in a large range of stresses and temperatures. The implementation of an atomically-scale accurate cross-slip model allows simulating more accurately phenomena such as deformation softening, dislocation-precipitate interaction and dislocation patterning in DDD simulations.