摘要
采用Finnis－Sinclair类型的多体势模型，用分子动力学方法对纯Cu中的单、双空位进行了计算机模拟研究．计算出单空位的形成能和迁移激活能分别为1．210eV和0．9788eV，双空位的结合能和迁移激活能分别为0．1624eV和0．8214eV，并详细分析了空位近邻原子的位移场．计算所得的结果与实验数据相一致．
In this paper, the molecular dynamics method is employed to simulate mono-vacancy and divacancy in Cu with fcc structure using Finnis-Sinclair type mang-body potentials. Calculated formation energy and migration energy of mono-vacancy are 1. 210 eV and0. 978 8 eV respectively, and binding energy and migration energy of divacancy are 0. 162 4eV and 0. 821 4 eV respectively. Meanwhile, the displacement fields of the neighbour atomsof vacancy are analysed in detail. The results of calculations are found to be in agreementwith the experimental measurements.
出处
《兰州铁道学院学报》
1997年第4期43-47,共5页
Journal of Lanzhou Railway University
