The tight-binding potential, combined with simulated annealing, was used to study the generalized stacking fault structure and corresponding energy of gold. The potential was chosen to fit band structures and total energies from a set of first-principles calculations. It was found that the relaxed stacking-fault energy and unstable stacking-fault energy were equal to 46 and 102mJ/m2, respectively, and were in good agreement with first-principles calculations and experiment.

Modeling Generalized Stacking Faults in Au Using the Tight-Binding Potential Combined with a Simulated Annealing Method. J.Cai, J.S.Wang: European Physical Journal B, 2002, 28[1], 45-8