By using a simulated annealing method and a parameterized tight-binding potential, the structure and energy of a generalized stacking fault were investigated. It was shown that the second-layer spacing from the stacking fault plane initially expanded and then contracted with variation of the stacking-fault variable from 0 to 1. The effect of atom relaxation upon stacking-fault energy was shown to be small. The calculated stacking-fault energy agreed with experimental results.

How to Affect Stacking Fault Energy and Structure by Atom Relaxation. J.Cai, C.Lu, P.H.Yap, Y.Y.Wang: Applied Physics Letters, 2002, 81[19], 3543-