Numerical simulation of residual stresses at the grain and sub-grain length scale using atomistic modeling∗

Abstract For modeling the deformation and the heat treatment related change of micro structural material properties, a crystal structure with several grains is analyzed using the molecular dynamics simulation. The generated atom arrangement has been equilibrated, sheared and tempered, and the resulting microstructures and stresses as well as their changes are presented. The shearing of the multiple grain model into the region of plastic deformation caused a significant change in its microstructure and introduced additional stress. On applying the heat treatment simulation, it was possible to show thermally induced relaxation processes in a microstructure using molecular dynamics.