采用分子动力学方法和Quantum Sutton-Chen多体势,对液态金属Cu的快速凝固过程进行了计算机模拟跟踪研究.运用Honeycutt-Andersen(HA)键型指数法和原子成团类型指数法(CTIM)分析了金属Cu原子的成键类型和形成的原子团簇结构.研究发现,系统形成以1551、1541和1431 3种键型为主的非晶态结构;二十面体原子团(12 0 12 0)和缺陷多面体基本原子团(12 2 8 2)、(13 1 10 2)、(13 3 6 4)、(14 1 10 3)、(14 2 8 4)、(14 3 6 5)在液态转变为非晶体过程中起到了关键性作用;系统所形成的纳米级团簇由一些基本多面体原子团相互连接而成,这正是与由气相沉积法和离子溅射法所获得的团簇结构的本质差别.通过对双体分布函数g(r)、HA键型、基本原子团和平均原子体积的分析,还得到液态金属Cu在冷却速率为1.0×1014K/s时的非晶转变温度Ts约为673K.
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