摘要
本文采用分子动力学方法,对HCP结构的金属锆中的自间隙子扩散进行研究。通过检查不同时刻维格纳原胞(Wigner-Seitz cell)中的原子个数的方法得到不同时刻缺陷的位置,应用Rahman-Parrinello应力控制方法计算出了外应力为零时α-Zr的4种不同扩散机制在不同温度下的扩散系数,通过扩散系数随温度变化的关系得到各种扩散机制的势垒。
Diffusion of Self-interstial in α- Zirconium （α- Zr） is studied by means of molecular dynamic（MD） simulation. Ackland＇s many body inter-atomic potential is employed to describe the inter-atomic interaction in Zirconium. The trajectory of the interstitial is obtained by carefully checking out how many atoms each Wigner-Seitz cell contains at each moment. The diffusion coefficients of four types mechanism are calculated under different constant temperatures and zero external stress. The migration energies of each mechanism are derived from the relation between diffusion coefficient and temperature.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2005年第4期609-612,共4页
Journal of Atomic and Molecular Physics
基金
中国工程物理研究院科学技术基金(20030104)
关键词
分子动力学
扩散
点缺陷
Molecular Dynamic, Diffusion, Point defect
