广义层错能的定域性分析  

The analysis of local approximation for generalized stacking fault energy

作　　者：张福州[1] 王少峰[1] 吴小志[1] 郭平波[1] 叶金琴[1] 王锐[1] 

机构地区：[1]重庆大学结构与功能研究所,重庆400044

出　　处：《四川大学学报（自然科学版）》2009年第1期175-179,共5页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(10774196);重庆市自然科学基金(2006BB4156);重庆大学研究生科技创新基金(200707A1A0030240)

摘　　要：用基于密度泛函理论的第一性原理方法计算了金属铝中<112>方向的广义层错能曲线,并用其详细讨论了广义层错能的定域性,结果表明广义层错能主要来自于滑移面上、下最近邻原子层的贡献。此外,(111)面上广义层错能具有周期性,用傅立叶级数对其拟合,得到广义层错能的解析表达式并作出广义层错能面(γ面)。The first principles method based on the local density functional theory has been used to investigate the 〈112）-generalized stacking fault （GSF） energy curve and then to discuss carefully the local approximation of generalized stacking fault energy. The results show that the generalized stacking fault energy is due mainly to the nearest neighbor atomic layers on the slip plane. In addition, the generalized stacking fault energy can be expanded as the Fourier series because of its periodicity in the （111） surface. The analytic expression of generalized stacking fault energy and the generalized stacking fault energy surface （γ surface） are also obtained.

关 键 词：第一性原理 铝 定域性 广义层错能γ面 

分 类 号：O41[理学—理论物理]