Atomistic simulation of a dislocation shear loop interacting with grain boundaries in nanocrystalline aluminium

An atomistic simulation methodology is presented in which well-defined dislocation loops can be introduced on arbitrary slip-systems of nanocrystalline (nc) grains. This approach allows one to study loop expansion and deposition of dislocation segments into the surrounding grain boundaries (GBs) at finite temperature. Such a dislocation loop creation method is intended to aid in the systematic study of the dislocation/GB interaction within a fully three-dimensional GB network geometry, and will also facilitate the atomistic study of the pile-up phenomenon as a function of GB misorientation.