On the Relationship between Grain-Boundary Migration and Grain-Boundary Diffusion by Molecular-Dynamics Simulation

A molecular-dynamics method for the simulation of the intrinsic migration behavior of individual, flat grain boundaries is presented. A constant driving force for grain-boundary migration is generated by imposing an anisotropic elastic strain on a bicrystal such that the elastic-energy densities in its two halves are different. For the model case of the large-planar-unit-cell, high-angle (001) twist boundary in Cu we demonstrate that the drift velocity is proportional to the applied driving force, thus enabling determination of the boundary mobility. The activation energy for grain-boundary migration is found to be distinctly lower than that for grain-boundary self-diffusion. A decrease in the related activation energies with increasing temperature is shown to arise from a crossover in the underlying mechanisms, from solid-like at low temperatures to liquid-like at high-temperatures that is accompanied by an underlying grain-boundary structural transition. Material discussed: copper.