摘要
介绍了分子动力学的基本原理和计算过程,模拟了Au19团簇从类固相到类液相的相变过程.将所得的数据绘制成图线,并进行了分析与讨论,结果发现Au19这种不规则的非晶团簇的熔化过程是分步完成的:首先是外层某些不稳定原子开始熔化,其次是其他外层原子也随能量的升高熔化,最后是随能量的不断升高,中心原子也完成了熔化过程,整个体系完成从类固相到类液相的相变过程.由此可以看出,Au19的熔化过程是分步完成的,有别于晶体团簇和其他结构规则的非晶团簇,是一个比较特殊的过程.
In this paper,elementary principles and calculating process of molecular dynamics are introduced. Phase change from solid-like phase to liquid-like phase of cluster of Au19 is analyzed. The curves are made according to the data from experiments. After analyzing and discussion,we find out that the melting process of this irregular amorphous cluster is completed through several steps. At first,some unstable atoms in external shell begin to melt. Secondly,other atoms in external shell are melted with the arising of energy. At last,with the deeply arising of energy ,the central atom completes the melting process as well. Then the whole system finishes phase change from solid-like phase to liquid-like phase. Therefore we can find that the fusion process of Au19 is accomplished through several steps separated from crystal cluster and other amorphous cluster. It is a very particular process.
出处
《石家庄学院学报》
2006年第6期14-19,共6页
Journal of Shijiazhuang University
基金
河北省自然科学基金资助项目(E2004000290)
河北省教育厅博士基金(B2004108)
关键词
团簇物理
分子动力学
计算机模拟
相变
cluster physics
molecular dynamics
analogue on computer
phase change
