纳米铜团簇熔化和凝固过程的分子动力学研究

采用嵌入原子势描述粒子之间的作用,用分子动力学方法研究了不同尺寸纳米铜团簇的熔化和凝固过程,通过系统在静态和动态过程中能量的计算,研究了熔化和凝固过程中系统的热力学特性,熔化和凝固过渡区线度对团簇尺寸的依赖性,发现了不同尺寸的团簇的熔点的相对变化和凝固点的相对稳定特性。

Molecular Dynamics Study of Melting and Solidification of Nanometer- Copper Clusters

The processes of melting and solidification of nanometer copper cluster were simulated by using molecular dynamics in the frame of embedded atomistic method.The energy of the system was calculated to study the thermodynamic characteristics of the system in both the static and the dynamic states.The dependence of the dimension of the transition on the cluster size was also revealed by using energy-temperature curve in heating and cooling process.The transition points from solid to liquid and from liquid to solid were determined for the different size clusters.