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.

中文翻译：

---

铝基合金表面结构位错的计算模拟：第一性原理计算和原子对势晶格动力学计算

在本文中，第一性原理计算方法用于获得铝和铝合金表面结构的广义堆垛层错（GSF）能量。同时，在获得原子对势后，同时通过原子模拟的方式计算GSF能量。通过比较，不同尺度的GSF能量计算是一致的，实现了不同尺度水平的GSF能量研究，具有可接受的精度。对于表面结构位错缺陷的研究，反相界（APB）能量的计算具有重要意义。通过原子对势，我们计算了NiAl、FeAl和CoAl二元铝基合金表面结构的APB能量。因此，本文在不同尺度上研究了铝基二元合金的表面结构位错。