稀有气体晶体的广义层错能计算  

Calculation of the generalized stacking-fault energy in rare gas solids

作　　者：焦健[1] 王少峰[1] 张慧力[1] 刘瑞萍[1] 王锐[1] 吴小志[1] 

机构地区：[1]重庆大学结构与功能研究所,重庆400030

出　　处：《四川大学学报（自然科学版）》2010年第5期1063-1068,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(10774196);重庆大学研究生科技创新基金(200904A1A0010315)

摘　　要：本文采用Lennard-Jones对相互作用势计算了Ne,Ar,Kr和Xe四种稀有气体晶体密排面的广义层错能,对〈112〉和〈110〉两个对称方向的广义层错能曲线上的层错能作了比较,得出密排面沿〈112〉方向滑移更为容易.此外,运用Fourier级数拟合了密排面〈112〉方向的层错能曲线,得到了其解析表达式,并以氙晶体为例作出广义层错能面(γ-面).The generalized stacking-fault energy on the close-packed plane（ill） has been calculated for the four rare-gas solids（Ne, Ar, Kr, Xe） by employing the Lennard-Jones pair potential. A comparison between the stacking-fault energies in the 〈112〉 and 〈110〉 two symmetrical directions shows that it is easier to slip along the 〈112〉 direction. In addition, the analytical expressions of the generalized stacking-fault energy have been obtained by fitting the Fourier series to the energy curve in the 〈112〉 direction, and the generalized stacking-fault energy surface（T-surface） of Xe is also given.

关 键 词：广义层错能 γ面 Lennard—Jones势 稀有气体晶体 

分 类 号：O469[理学—凝聚态物理]