含有空位缺陷的单晶锗纳米切削过程分子动力学仿真

doi:10.16180/j.cnki.issn1007-7820.2019.12.011

摘要/Abstract

摘要：

针对含有空位缺陷的单晶锗纳米切削过程展开研究,利用分子动力学仿真软件构建了含有空位缺陷的单晶锗切削模型并进行了分子动力学仿真切削。文中从原子角度考虑了切削过程中系统势能的变化、切削力的变化,解释了材料的去除过程和切屑的形成机理,并分析了空位缺陷对切削的影响。结果显示在切削过程中,单晶锗晶体所含空位数越多则基础系统势能越大,且随着切削的进行系统势能逐渐增大。该结果表明空位缺陷的增加会加剧系统的不稳定性。

关键词: 分子动力学仿真, 切削模型, 空位缺陷, 单晶锗, 系统势能, 切削力

Abstract:

In order to study the nano-cutting process of monocrystal germanium with vacancy defect, a monocrystal germanium cutting model with vacancy defect was constructed and simulated by molecular dynamics simulation. In this paper, the change of system potential energy and the change of cutting force during cutting process are considered from the atomic point of view. The study explained the material removal process and the formation mechanism of chip, and analyzed the influence of vacancy defect on cutting. The results showed that more vacancies could lead to the increase of system potential energy in the cutting process of monocrystal germanium. This result indicated that the increase in vacancy defects was able to exacerbate system instability.

Key words: molecular dynamics simulation, cutting model, vacancy defect, monocrystal germanium, system potential energy, cutting force

中图分类号:

TN304

张逸飞,李珊,杨晓京,吴绍华,刘浩. 含有空位缺陷的单晶锗纳米切削过程分子动力学仿真[J]. 电子科技, 2019, 32(12): 53-57.

ZHANG Yifei,LI Shan,YANG Xiaojing,WU Shaohua,LIU Hao. Molecular Dynamics Simulation of Monocrystal Germanium Nanocutting with Vacancy Defects[J]. Electronic Science and Technology, 2019, 32(12): 53-57.

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材料	基体:单晶锗	刀具:金刚石
模型尺寸	8a×14a×9a,(a=5.657 ?)
原子数目	8 383	312
刀具前角	11°
刀具后角	0°
切削深度	1 nm
切削速度	200 m·s^-1
切削晶面	(111) 晶面
切削距离	6 nm
系统温度	293 K
积分步长	1 fs
势函数	Ge-Ge:Tersoff 势函数	C-Ge:Morse势函数