覆盖的氩原子簇过热的分子动力学模拟(英)

Molecular Dynamics Simulation Study on the Superheating of Coated Argon Clusters

通过分子动力学模拟研究了覆盖较高熔点的原子的氩原子簇．原子族由177个氩原子和72个覆盖原子组成．覆盖原子的势能参数ε比氩原子大50％，该原子簇比纯氩原子簇熔点过热2K．模拟结果表明，覆盖的原子簇过热的原因是：在达到熔点之前，体系缺少氩原子构成的自由表面，仍然是覆盖原子的有序表面．

Argon clusters coated with layers of higher melting point atoms were studied by molecular dynamics simulations.A superheating of 2 K was observed for a cluster with 177 argon atoms coated with 72 atoms of a material with a well depth^50% lower than that of argon.The simulation indicates that the super-heating of a coated cluster is due to the lack of a free surface and the more ordered surface before the cluster reaches its melting temperature.