Energies and structures of stacking faults of Ag from the tight-binding method calculation

摘要

The generalized stacking fault (GSF) structure and corresponding energy of Ag are studied by a tight-binding potential combined with a simulated annealing method. The potential is chosen to fit band structures and total energies from a set of first-principle calculations (Mehl MJ and Papaconstantopoulos D A 1996 Phys. Rev. B 54 4519). It is found that the relaxed stacking fault energy (SFE) and anti-SFE are equal to 3 8 mJ m(-2) and 126 mJ m(-2), respectively, and are in agreement with first-principle calculations and experiment. At the same time our numerical calculations also show that the calculated generalized stacking energy as a function of displacement provides support for previous theoretical studies. In addition, the relaxed structure properties of the GSF of metal Ag are presented. [References: 18]