Computational simulation of al-based alloy surface structure dislocation: the first-principles calculation and atomic pair-potential lattice dynamics calculation

Abstract

In this paper, the first-principles calculation methods are used to obtain the generalized stacking fault (GSF) energy of Al and Al alloy surface structures. At the same time, after obtaining the atomic pair potential, GSF energy is calculated by the means of atomic simulation simultaneously. By comparison, the calculation of GSF energy at different scales is consistent and the study of GSF energy from different scale level with an acceptable accuracy is realized. For the study of surface structure dislocation defects, the calculation of antiphase boundary (APB) energy is pretty significant. By means of the atomic pair potential, we calculate the APB energy of surface structure of the NiAl, FeAl and CoAl binary Al-based alloys. Therefore, in this paper, the surface structural dislocation of Al-base binary alloys was studied on different scales.