Investigating the mechanisms of grain boundary migration during recrystallization using molecular dynamics

Resolving the mechanisms associated with grain boundary migration is a difficult task. This work is focused on detailing techniques to utilize atomistic simulations to better understand the energy, structure and mobility of grain boundaries (GBs). Various techniques are detailed on how to construct different simulation cells, select boundary plane normals, and measure simulated mobility. A limited number of GBs, inspired by experimental observations, are selected for the present work. The GBs studied indicate that the structure of the theoretical set of GBs has a structure consistent with an overall minimization of energy. The mobility simulations indicate that shear coupling is the preferred migration mechanism. However, when the same GBs are constrained, as might occur in polycrystalline networks, the relative mobilities of the set of GBs are significantly altered. Finally, the influence of deformation structures, as they pertain to GB migration during recrystallization, are discussed.