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.
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