采用分子动力学方法,对含有400 000个Al原子的液态金属大系统在快凝过程中纳米级团簇结构的形成特性进行了模拟研究,并采用原子团类型指数法(CTIM)来描述各种类型的团簇结构组态.结果显示:二十面体原子团(12 0 120)及其组合在微观结构转变中起着最重要的作用;纳米级大团簇(150个原子)是由一些中等原子团结合而成,等原子团由小原子团组成;这种结构与由其它方法获得的纳米级大团簇的结构完全不同,后者是以某一个原子为中心按八面体结构堆积起来的多壳层晶体结构.这些结果正好可以用来解释用不同方法所形成的Al的团簇结构组态之间的本质区别.
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