分子动力学仿真过程中硅晶体位错模型的构建  

Building Silicon Crystal Dislocation Models for Molecular Dynamics Simulation

作　　者：郭晓光[1] 张亮[1] 金洙吉[1] 郭东明[1] 

机构地区：[1]大连理工大学精密与特种加工教育部重点实验室,大连116021

出　　处：《中国机械工程》2013年第17期2285-2289,共5页China Mechanical Engineering

基　　金：国家自然科学基金资助项目(50905025)

摘　　要：基于位错形成机理,在单晶硅晶体结构基础上描述了硅晶体位错形成的过程。应用偶极子模型,构建了60°滑移位错芯和螺旋位错芯,进而得到硅晶体含有60°滑移位错的模型和含有螺旋位错的模型。对含有螺旋位错的硅晶体模型进行了分子动力学仿真计算,分析了含有螺旋位错的硅晶体超精密磨削的加工过程,研究了含有螺旋位错缺陷的硅晶体纳米级磨削机理。According to the dislocation formation mechanism and the silicon crystal structure, the silicon crystal dislocations were analyzed. The slip dislocation and spiral dislocation models of the sili- con crystal were built based on the dipole model which ensured that the dislocation models satisfied the periodic boundary conditions. And the silicon spiral dislocation model was introduced into the MD simulation of the silicon grinding. From the MY） simulation results, the basic properties and grinding mechanism are obtained.

关 键 词：分子动力学仿真 滑移位错 螺旋位错 硅晶体 纳米级磨削 

分 类 号：TG580.1[金属学及工艺—金属切削加工及机床]