用分子动力学方法模拟了Si晶体中的空位运动. 采用Stilliger-Weber三体经验势描述原子间的相互作用. 在追踪空位的跳动时，采用两种方法对不同温度下的空位跳动进行了计算. 通过对空位微观热运动的轨迹的分析计算，得到了空位激活能，并对Thomas方法中关于空位跳跃的强制定义给出了统计意义上的解释. 计算分析表明,空位的绝大多数跳动都是经历过渡态完成的.
A molecular dynamics (MD) simulations was performed to study the thermodynamic behavior of vacancies in crystalline silicon. In the simulation, we adopt the Stillinger-Weber potential used commonly for silicon to describe the interaction between atoms. Two kinds of methods were employed to trace the jump of a vacancy, and its activation energy in the crystal was also calculated. The statistic explanation of the definition of vacancy jump proposed by Thomas was given. Besides, we find that most of vacancy jumps are performed passing through a metastable state.
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