| 硅晶体中点缺陷结合过程的分子动力学研究 |
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| 引用本文： | 乔永红,王绍青.硅晶体中点缺陷结合过程的分子动力学研究[J].物理学报,2005,54(10):4827-4835. |
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| 作者姓名： | 乔永红 王绍青 |
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| 作者单位： | 中国科学院金属研究所沈阳材料科学国家（联合）实验室，沈阳 110016 |
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| 基金项目： | 国家重点基础研究发展规划项目（批准号：TG2000067104）资助的课题. |
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| 摘 要： | 采用分子动力学方法模拟研究了硅晶体中的空位和间隙原子的结合过程. 研究中采用了Stilliger-Weber三体经验势描述原子间的相互作用, 系统分别在低温300K和高温1400K进行弛豫. 计算中发现空位和间隙原子倾向于通过<111>方向结合，而<110>方向上存在着势垒. 通过势垒值的计算, 对Tang和Zawadzki势垒计算值的差异进行了解释.
关键词：
分子动力学
空位与间隙原子
扩散
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| 关 键 词： | 分子动力学 空位与间隙原子 扩散 |
| 文章编号： | 1000-3290/2005/54（10）/4827-09 |
| 收稿时间： | 06 21 2004 12:00AM |
| 修稿时间： | 2004-06-212005-03-21 |
Molecular dynamics studies on vacancy-interstitial annihilation in silicon |
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| Qiao Yong-Hong,Wang Shao-Qing.Molecular dynamics studies on vacancy-interstitial annihilation in silicon[J].Acta Physica Sinica,2005,54(10):4827-4835. |
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| Authors: | Qiao Yong-Hong Wang Shao-Qing |
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| Institution: | Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China |
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| Abstract: | Molecular dynamics (MD) simulation is performed to study the vacancy-interstitial annihilation in crystalline silicon. We choose the Stillinger-Weber potential , which is commonly used for silicon, to describe the interaction between atoms. The system is relaxed under 300K and 1400K respectively. We have found that <111 > is the preferred recombination direction and propose the presence of an energy barrier in the <110>direction. From the calculated value of energy barrier alon g <110> we give a reasonable explanation for the difference between Tang's and Z awadzki's data. |
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| Keywords: | molecular dynamics vacancy and interstitial diffusion |
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