The (111) stacking faults were investigated using the Kohn-Sham formulation of density-functional theory, together with plane-wave expansions for the Kohn-Sham functions and pseudopotentials for describing the interactions between Kohn-Sham functions and ions. It was found that the energies of the intrinsic, extrinsic and twin stacking faults were 161, 151 and 74mJ/m2, respectively. These values were in reasonable agreement with both estimates based upon experimental observations and with values obtained from previous calculations which were also based upon density-functional theory. Relaxations of the atoms within the stacking-fault region were considered and it was found that this had a negligible effect upon the stacking-fault energies.

Theoretical Investigation of (111) Stacking Faults in Aluminium. A.F.Wright, M.S.Daw, C.Y.Fong: Philosophical Magazine A, 1992, 66[3], 387-404