论文部分内容阅读
采用Finnis-Sinclair类型的多体势模型,用分子动力学方法对L1_2 型有序金属间化合物Cu_3Au中的单、双空位进行了计算机模拟研究.选取了空位的三种可能的迁移方式,计算了单、双空位的迁移激活能.这三种迁移方式是:最近邻空位跳跃、一组由相关的六步最近邻跳跃构成的空位循环运动和次近邻空位跳跃.计算了单空位的形成能和双空位的结合能.讨论了对扩散起主要作用的微观机制.所得计算结果与实验值符合得很好.
The multi-body model of Finnis-Sinclair type was used to simulate the single and double vacancies in L1_3 type ordered intermetallic compound Cu_3Au by molecular dynamics method. Three possible migration ways of vacancy were selected and calculated Single and double vacancy migration activation energy.The three migration methods are: nearest neighbor hopping, a set of six-step nearest neighbor hopping consisting of space-cycle motion and next-nearest-neighbor hopping.Calculation of the formation of single-vacancy and The binding energies of the double vacancies are discussed. The main mechanism of diffusion is discussed. The calculated results are in good agreement with the experimental data.