Comparative study of grain-boundary migration and grain-boundary self-diffusion of [0 0 1] twist-grain boundaries in copper by atomistic simulations

Molecular-dynamics simulations were used to study grain-boundary migration as well as grain-boundary self-diffusion of low-angle and high-angle [0 0 1] planar twist grain boundaries (GBs) in copper. Elastic strain was imposed to drive the planar [0 0 1] twist GBs. The temperature dependence of the GB mobility was determined over a wide misorientation range. Additionally grain-boundary self-diffusion was studied for all investigated [0 0 1] planar twist GBs. A comparison of the activation energies determined shows that grain-boundary migration and self-diffusion are distinctly different processes. The behavior of atoms during grain-boundary migration was analyzed for all studied GBs. The analysis reveals that usually in absolute pure materials high-angle planar [0 0 1] twist GBs move by a collective shuffle mechanism while low-angle GBs move by a dislocation based mechanism. The obtained activation parameters were analyzed with respect to the compensation effect.