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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (9): 1357-1361. 上一篇    下一篇

研究论文

液铜快速冷却过程微观结构演变的计算机模拟

张弢;吴爱玲;管立;齐元华;徐昌业   

  1. 山东大学物理与微电子学院
  • 发布日期:2003-09-15

Molecular Dynamics Simulation in the Rapid Cooling Process of Liquid Cu

Zhang Tao;Wu Ailing;Guan Li;Qi Yuanhua;Xu Changye   

  1. School of Physics and Micro Electron, Shandong University
  • Published:2003-09-15

PDF

637

被引次数

10 | 4

利用计算机模拟了在周期性边界条件下由500个原子构成的液态Cu模型系统以 4.2 * 10~(13) K/s的速率快速凝固的全过程。模拟在FS相互作用势的基础上，通 过双体分布函数、键对分析技术、键取向序等多种方法，对液Cu快冷凝固过程的微 观结构转变特性作了分析，给出了连续快速冷凝过程中液Cu原子间依靠相互作用力 形成的独特的微观结构图像。模拟结果重现了实验值，且表明在快速冷却过程中液 Cu没有形成body center cubic结构的倾向。

关键词: 铜, 计算机模拟, 相互作用, 微观结构, 动力学

The molecular dynamics simulation has been adopted in the system consisting of 500 liquid Cu atoms and controlled by the period boundary condition at the rapid cooling rate of 4.2* 10~(13) K/s. The pair distributed function has been attained at different temperatures by means of Finnis-Sinclair N-body potential. The proportions of small atom groups of different types have been analyzed by adopting bond pair index method, and the important information of the microstructure transfer of the system has been obtained. The result of this simulation is perfect to the experiment. At the same time, the conclusion has been gained that the body center cubic structure can not be formed in the cooling process of liquid Cu system.

Key words: COPPER, COMPUTERIZED SIMULATION, INTERACTIONS, MICRO-STRUCTURE, DYNAMICS

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