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 precipitate s on the core structures, slipping behavior, and Critical Resolved Shear St ress (CRSS) of an edge dislocation in a b.c.c. Fe single crystal was consid ered. Three-dimensional (3D) molecular statics were performed on a a(0)/2(1 (1) over bar 0) [111] edge dislocation passing through spherical Cu precip itates under shear deformations. The atomic stresses on the dislocation sli p plane are calculated for different deformation stages. The characteristic s 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.