| 覆盖的氩原子簇过热的分子动力学模拟(英) |
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| 引用本文： | 朱小蕾,周志华,卢文庆,黄锦凡.覆盖的氩原子簇过热的分子动力学模拟(英)[J].分子科学学报,1997(3). |
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| 作者姓名： | 朱小蕾 周志华 卢文庆 黄锦凡 |
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| 作者单位： | 南京师范大学固体材料实验室!南京，210097 |
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| 摘 要： | 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．
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| 关 键 词： | 分子动力学模拟 原子簇 过热 |
Molecular Dynamics Simulation Study on the Superheating of Coated Argon Clusters |
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| Zhu Xiaolei, Zhou Zhihua, Lu Wenqing, Huang Jinfan.Molecular Dynamics Simulation Study on the Superheating of Coated Argon Clusters[J].Journal of Molecular Science,1997(3). |
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| Authors: | Zhu Xiaolei Zhou Zhihua Lu Wenqing Huang Jinfan |
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| Abstract: | 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. |
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| Keywords: | molecular dynamics simulation argon superheating |
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