Atomistic modeling of idealized equal channel angular pressing process

Severe plastic deformation (SPD) processes are forming techniques that impose large plastic strains to achieve ultra-fine grained and nanocrystalline microstructures. The refined microstructure results in a significant increase in strength and in many cases without a considerable loss in ductility. Despite their long existence, a comprehensive understanding of the deformation and grain refinement mechanisms during SPD is still lacking. Atomistic simulations that are regularly used to obtain insights into material behavior have rarely been used to study SPD processes. In this work, we use large scale atomistic simulations of the molecular statics/dynamics kind to model the equal channel angular pressing (ECAP) process, a specific SPD process. Three different materials—Al, Ni and Cu—are used to model high, medium and low stacking fault energy materials. Large simulation cells are used to facilitate grain refinement at the nanoscale. The simulations are carefully analyzed in terms of stress–strain behavior, dislocation activity and grain refinement. All samples show the formation of deformation twins at the nanoscale, which generally detwin at increased strains via dislocation twin interactions. A significant number of stair-rod dislocations form via dislocation–dislocation interactions and are present at low angle grain boundaries in the early stages of deformation. Such stair-rod dislocations also result in the formation of stacking fault tetrahedra which are present in significant numbers in all samples. Finally, difficulties in studying grain refinement at very large strains in atomistic simulations are discussed.