Si中30<sup>o</sup>部分位错和单空位相互作用的分子动力学模拟

金属学报

2009, Vol. 45

Issue (4): 400-404

论文

本期目录 | 过刊浏览

Si中30^o部分位错和单空位相互作用的分子动力学模拟

王超营;孟庆元;王云涛

哈尔滨工业大学航天科学与力学系; 哈尔滨 150001

MOLECULAR DYNAMICS SIMULATION OF THE INTERACTION BETWEEN 30^o PARTIAL DISLOCATION AND MONOVACANCY IN Si

WANG Chaoying; MENG Qingyuan; WANG Yuntao

Dept of Astronautical Science and Mechanics; Harbin Institute of Technology; Harbin 150001

引用本文:

王超营孟庆元王云涛. Si中30^o部分位错和单空位相互作用的分子动力学模拟[J]. 金属学报, 2009, 45(4): 400-404.
, , . MOLECULAR DYNAMICS SIMULATION OF THE INTERACTION BETWEEN 30^o PARTIAL DISLOCATION AND MONOVACANCY IN Si[J]. Acta Metall Sin, 2009, 45(4): 400-404.

全文: PDF(2217 KB)

摘要:

利用基于Stillinger--Weber(SW)势函数的分子动力学方法分析了Si中30^o部分位错和单空位(V₁)的相互作用. 不同温度、剪应力作用下的计算结果表明, 在
温度恒定条件下, 剪应力较小时, V₁对位错有钉扎作用; 当施加的剪应力达到临界剪应力时, 位错脱离V₁的钉扎继续运动, 并且将V₁遗留在晶体中; 随温度的
升高, 临界剪应力近似线性下降. 通过不含V₁和含有V₁的模型中位错芯位置的对比后发现, V₁对滑过它的30^o部分位错有明显的加速作用.

关键词 ： Si, 30^o部分位错, 单空位, 分子动力学, 弯结

Abstract：

Dislocation and monovacancy (V₁) are the fundamental defects in Si. The interaction between them is concerned with the electronic and optical properties of electronic devices. In this paper, the interactions of 30^o partial dislocation with V₁ in Si were investigated by the molecular dynamics simulation method based on the Stillinger–Weber (SW) potential. The simulations were conducted under different temperature and shear stress conditions. The results show that 30^o partial dislocation is pinned when dislocation encounters the V₁ under the conditions that shear stress is relatively low and the temperature is kept constant. When the shear stress increases to a critical value, the dislocation can overcome the pin and the V₁ is left in the crystal. As the temperature increases, the critical shear stress decreases approximately as a linear function. Moreover, the values of the critical shear stress corresponding to different dislocation kinks also show that the abilites of kinks to overcome the pin are determinded by the migration barriers of kinks. In comparison of the locations of dislocation core in two models with and without V₁, it is found that the V₁ can make the 30^o partial dislocation move faster once the dislocation glides away from the V_{1 .}

Key words： Si 30^o partial dislocation monovacancy molecular dynamics kink

收稿日期: 2008-09-08

ZTFLH:

O411.3

基金资助:

国家自然科学基金资助项目10772062

作者简介: 王超营, 男, 1981年生, 博士生

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