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中国物理学会期刊

硅晶体中点缺陷结合过程的分子动力学研究

CSTR: 32037.14.aps.54.4827

Molecular dynamics studies on vacancy-interstitial annihilation in silicon

CSTR: 32037.14.aps.54.4827
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  • 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方向结合,而方向上存在着势垒. 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.

     

    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 is the preferred recombination direction and propose the presence of an energy barrier in the direction. From the calculated value of energy barrier alon g we give a reasonable explanation for the difference between Tang's and Z awadzki's data.

     

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