摘要
本文采用分子动力学方法模拟了硅晶体中空位与间隙原子的结合过程.利用Stillinger-Waber三体经验势函数表征原子间的相互作用,采用Verlet积分算法,在VC＋＋环境下使用C＋＋语言编程,进行计算机模拟.结果表明,空位和间隙原子倾向于通过＜111＞方向结合,并且在运动过程中存在着势垒,势垒值为0.5～1.2eV.
Molecular dynamics simulation is performed to study the vacancy-interstitial annihilation in crystalline silicon. We choose the Stillinger-Weber（SW） potential, which is commonly used for silicon, to describe the interaction between atoms. The simulation is calculated by Verlet algorithm and programmed through C＋＋ in the environment of VC ＋＋ . The result shows that 〈 111 〉 is the preferred combination direction and there exists an energy barrier in the motion, the value of which is between 0.5eV and 1.2eV.
出处
《材料科学与工程学报》
CAS
CSCD
北大核心
2007年第2期298-300,共3页
Journal of Materials Science and Engineering
关键词
分子动力学模拟
点缺陷
扩散
molecular dynamic simulation
vacancy and interstitial
diffusion
