实空间法在非正交晶系中的像模拟计算  

IMAGE SIMULATION FOR NON-ORTHOGONAL CRYSTAL SYSTEM BY REAL SPACE METHOD

作　　者：刘秋香[1] 杨奇斌[1] 王元明[2] 杜奎[2] 

机构地区：[1]湘潭大学现代物理研究所,湘潭411105 [2]中国科学院金属研究所固体原子像开放研究实验室,沈阳110016

出　　处：《金属学报》2001年第10期1009-1012,共4页Acta Metallurgica Sinica

基　　金：国家自然科学基金10074052和19974056

摘　　要：在用实空间法对正交晶系进行像模拟计算的基础上，推导并证明了可用于非正交晶系像模拟计算的表达式.并以Ｍｇ４Ｚｎ７为例，运用实空间法计算了其出射面波函数的振幅与相位，所得结果与倒易空间法得出的结果相符，表明了实空间法处理非正交晶系的可行性.Based on the image simulation for orthogonal crystalline, a formula to calculate the wave function for non-orthogonal was derived. For comparison, the amplitude and phase Of Mg4Zn7 were calculated both by real-space method and Fourier transformation (in reciprocal space) and the results show that the wave functions by real-space method are in good agreement with those by Fourier transformation.

关 键 词：实空间法 像模拟 非正交晶系 

分 类 号：TG111[金属学及工艺—物理冶金]