Intrinsic stacking-fault energies and free energies were deduced from molecular dynamics simulations by using Cleri-Rosato empirical tight-binding potentials. The results exhibited significant deviations from experimental data, but the relative values for the elements were correct. This permitted the use of the potentials for making qualitative comparisons of metals with high and low stacking-fault energies. The effect of stacking faults upon local vibrational properties near to the fault was examined, and it was found that the stacking fault exerted its greatest effect upon modes in the center of the transverse peak. Its effect was localized to within a region of approximately 8 monolayers around the defect.

Stacking-Fault Energies for Ag, Cu and Ni from Empirical Tight-Binding Potentials. R.Meyer, L.J.Lewis: Physical Review B, 2002, 66[5], 052106 (4pp)