A New Anti-Alias Model of Ab Initio Calculations of the Generalized Stacking Fault Energy in Face-Centered Cubic Crystals

Abstract

The anti-alias model is an effective method to calculate the generalized stacking fault energy of the hexagonal close-packed crystals, but it has not been applied to the face-centered cubic crystals due to two different stacking faults occurring in the supercell during the sliding process. Based on the symmetry of these two stacking faults and the existing single analytic formula of the generalized stacking fault energy, we successfully extend the anti-alias model to compute the generalized stacking fault energy of face-centered cubic crystals, and the common fcc metals Al, Ni, Ag and Cu are taken as specific examples to illustrate the computational details. Finally, the validity of the proposed model is verified by data comparison and analysis. It is suggested that the anti-alias model is a good choice for the researchers to obtain more accurate generalized stacking fault energy of face-centered cubic metals.