Atomistic study of pipe diffusion in Al–Mg alloys

Abstract

Solute diffusion in an Al-rich binary Al–Mg alloy is studied by means of atomistic simulations. The activation energy for diffusion of Mg in the bulk is evaluated in the dilute solution limit for the nearest neighbor and the ring mechanisms. It is concluded that bulk diffusion at low and moderate temperatures must be assisted by vacancies. Further, diffusion of Mg along the core of edge, 60° and screw dislocations is studied. The activation energy for vacancy formation in the core and for vacancy-assisted Mg migration is evaluated for a large number of diffusion paths in the core region. It is observed that, similar to the bulk, Mg diffusion in absence of vacancies is energetically prohibitive. The paths of minimum activation energy are identified for vacancy-assisted diffusion, for all three types of dislocations. The lowest energy path is found in the core of the 60° dislocation, its activation energy being 60% of the activation energy in the bulk. Most diffusion paths have activation energies larger than 75% of the equivalent bulk quantity. This analysis is relevant for the discussion on the mechanism of dynamic strain aging in these alloys. The data presented here show that pipe diffusion, which is currently considered as the leading mechanism responsible for dynamic strain aging is too slow in absence of excess vacancies.