摘要
基于由第一性原理计算的结合能曲线经过晶格反演获得的原子间相互作用对势,计算了Fe3Al合金的反相畴界(AntiphaseBoundary,APB)的畴界能,并对DO3型Fe3Al不同位置进行元素代换,计算了合金的择优代位情况,其结果证实或扩充了已知的实验结果.
With the effective interatomic potentials between distinct atoms obtained by inversion of first?principle cohesive energy curves based on the lattice inversion method,the boundary energies of the antiphase boundary(APB),the site preference of atoms in DO3 type Fe3Al intermetallics are calculated and they are in good agreement with experiments.
出处
《焦作工学院学报》
2002年第6期481-483,共3页
Journal of Jiaozuo Institute of Technology(Natural Science)
基金
焦作工学院优秀中青年骨干教师基金资助.
