By using a simulated annealing method and a parameterized tight-binding potential, the structure and energy of a generalized stacking fault were investigated. The second-layer spacing contracted and the effect of atom relaxation upon the stacking fault energy was found to be obvious. The calculated stacking fault energy was in agreement 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], 3543-5