液铜快速冷却过程微观结构演变的计算机模拟  

Molecular Dynamics Simulation in the Rapid Cooling Process of Liquid Cu

作　　者：张弢[1] 吴爱玲[1] 管立[1] 齐元华[1] 徐昌业[1] 

机构地区：[1]山东大学物理与微电子学院,济南250061

出　　处：《化学学报》2003年第9期1357-1361,共5页Acta Chimica Sinica

基　　金：国家自然科学基金 (No.50 0 71 0 2 8);山东省自然科学基金 (No.Y2 0 0 2F1 1 )资助项目

摘　　要：利用计算机模拟了在周期性边界条件下由 5 0 0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bodycentercubic结构的倾向 .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 x 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.

关 键 词：液铜 快速冷却 微观结构演变 计算机模拟 FS势 分子动力学模拟 键对分析技术 均方位移 HA键型指数 

分 类 号：O614.121[理学—无机化学] O641.3[理学—化学]