Energy calculation of Fe(001) twist grain boundary  

作　　者：WANG Yong-ming WANG Peng-fei 

机构地区：[1]College of Physics and Information Technology, Shaanxi Normal University, Xi＇an 710062, China

出　　处：《商丘师范学院学报》2009年第3期63-68,共6页Journal of Shangqiu Normal University

基　　金：Supported by National Natural Science Foundation of China(50271038)

摘　　要：With modified analytical embedded atom method(MAEAM),the energy of(001)twist grain boundary(GB)has been calculated for metal Fe.The results show that the unrelaxed energy keeps almost constant with twist angle θ except several cusps at some special Σ boundaries.The GB energies drop significantly after expansion perpendicular to the boundary.In-boundary translation results in periodic energy variation,but the energy variation is slight.With modified analytical embedded atom method （MAEAM）, the energy of （001） twist grain boundary （GB） has been calculated for metal Fe. The results show that the unrelaxed energy keeps almost constant with twist angle 0 except several cusps at some special ∑ boundaries. The GB energies drop significantly after expansion perpendicular to the boundary. In - boundary translation results in periodic energy variation, but the energy variation is slight.

关 键 词：物理教学 铁原子 MAEAM GB 

分 类 号：G633.7[文化科学—教育学]