二十面体团簇的壳层分解熔化动力学
Shell-resolved melting kinetics of an icosahedral cluster
摘要：
通过对键振动涨落的分子动力学计算，揭示了具有Lennard-Jones型相互作用的147个原子的闭壳原子团簇表面熔化的壳分辨动力学.结果表明，表面熔化是由顶点原子的迁移模拟的，熔化过程可分为三个主要阶段，顶点迁移、表面熔化和一般熔化。虽然LJ 147团簇的熔化过程可以分为离散的逐壳表面熔化阶段，但一般来说，仍然存在从表面到核心内部的连续熔化过程。
英文摘要：
Molecular dynamics calculations of the fluctuation of bond vibration revealed the shell-resolved kinetics of surface melting of closed-shelled cluster containing 147atoms with Lennard-Jones type interaction. It is found that the surface melting is imitated by the migrating of the vertex atoms and the melting process can be divided into three major stages, i.e., vertex migrating, surface melting, and general melting. Although the melting process of the LJ147 cluster could be divided into discrete stages of shell-by-shell surface melting, in general, there is still a continuous process of melting from the surface to the core interior.
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