Evidence for Vacancy Mechanism in Grain Boundary Diffusion in bcc Iron: A Molecular-Dynamics Study

The dominance of vacancy migration in grain boundary self-diffusion has been established by molecular-dynamics simulation of a bcc iron $\Sigma =5\mathrm{}$ tilt boundary. The data yielded a reasonable value of the activation energy for migration and showed that the jump processes are highly structure dependent. The use of a temperature-dependent transition-probability matrix to describe the diffusion of the vacancies in the grain boundary is suggested. Formation of one type of boundary interstitial was observed, and the interstitial was found to be immobile during its lifetime.