A molecular dynamics study of self-diffusion in the cores of screw and edge dislocations in aluminum

Abstract

Self-diffusion along screw and edge dislocations in Al is studied by molecular dynamics simulations. Three types of simulations are performed: with pre-existing vacancies in the dislocation core, with pre-existing interstitials, and without any pre-existing defects (intrinsic diffusion). We find that diffusion along the screw dislocation is dominated by the intrinsic mechanism, whereas diffusion along the edge dislocation is dominated by the vacancy mechanism. Diffusion along the screw dislocation is found to be significantly faster than diffusion along the edge dislocation, and both diffusivities are in reasonable agreement with experimental data. The intrinsic diffusion mechanism can be associated with the formation of dynamic Frenkel pairs, possibly activated by thermal jogs and/or kinks. The simulations show that at high temperatures the dislocation core becomes an effective source/sink of point defects and the effect of pre-existing defects on the core diffusivity diminishes.