Slip Energy Barriers in Aluminum and Implications for Ductile versus Brittle Behavior

Yuemin Sun and Efthimios Kaxiras (a) Division of Applied Sciences, Harvard University, Cambridge MA 02138 (b) Department of Physics, Harvard University, Cambridge MA 02138 We conisder the brittle versus ductile behavior of aluminum in the framework of the Peierls-model analysis of dislocation emission from a crack tip. To this end, we perform first-principles quantum mechanical calculations for the unstable stacking energy γus of aluminum along the Shockley partial slip route. Our calculations are based on density functional theory and the local density approximation and include full atomic and volume relaxation. We find that in aluminum γus = 0.224 J/m. Within the Peierls-model analysis, this value would predict a brittle solid which poses an interesting problem since aluminum is typically considered ductile. The resolution may be given by one of three possibilites: (a) Aluminum is indeed brittle at zero temperature, and becomes ductile at a finite temperature due to motion of pre-existing dislocations which relax the stress concentration at the crack tip. (b) Dislocation emission at the crack tip is itself a thermally activated process. (c) Aluminum is actually ductile at all temperatures and the theoretical model employed needs to be significantly improved in order to resolve the apparent contradiction.