The ASW method was applied to first-principles calculations of stacking fault energies in aluminum. In this procedure, the stacking faults were placed in a super-cell which was repeated periodically. By making the super-cell sufficiently large (eight and ten atomic layers for intrinsic and extrinsic stacking-fault energy calculations) that the interaction between faults in neighbouring cells could be omitted, the energy of one stacking fault was calculated. The calculated stacking-fault energies of intrinsic (154mJ/m2) and extrinsic (138mJ/m2) faults were in good agreement with the value of 163mJ/m2 estimated from experiments.

ASW First Principles Calculation of the Intrinsic and Extrinsic Stacking Fault Energies in Aluminum. Q.Jin, P.Wang, D.Ding, D.Wang: Physics Letters A, 1993, 174[5-6], 437-40