Atomistic simulations of interactions between Cu precipitates and an edge dislocation in a B.C.C. Fe single crystal

Interactions between precipitates and dislocations were investigated using atomistic computer simulations. In particular, the effect of Cu precipitates on the core structures, slipping behavior, and Critical Resolved Shear Stress (CRSS) of an edge dislocation in a b.c.c. Fe single crystal was considered. Three-dimensional (3D) molecular statics were performed on a a₀/2(110) [111] edge dislocation passing through spherical Cu precipitates under shear deformations. The atomic stresses on the dislocation slip plane are calculated for different deformation stages. The characteristics of stress distributions and dislocation core structures are analyzed. The Peierls stress of a pure edge dislocation and the CRSS in the presence of Cu precipitates are determined. Finally, the mechanisms of the dislocation passing through Cu precipitates were analyzed by examining the evolution of atomic configurations.