| 贵金属Au的液态结构分子动力学模拟 |
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| 引用本文： | 李辉,边秀房,李玉忱,刘洪波,陈魁英.贵金属Au的液态结构分子动力学模拟[J].物理化学学报,1998,14(7):630-634. |
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| 作者姓名： | 李辉 边秀房 李玉忱 刘洪波 陈魁英 |
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| 作者单位： | The Institute of Material Science and Engineering Shandong University of Technology,Jinan 250061,Institute of Metal Research,Chinese Academiy of Sciences,Shenyang 110015 |
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| 基金项目： | 国家自然科学基金!59671045，山东省自然科学基金!Y96F05087 |
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| 摘 要： | 用分子动力学模拟方法在1573－200K的温度范围内对液态Au的微正则系综进行了模拟研究。模拟采用或嵌原子相互作用势对时间和空间的平均，得到了不同温度下Au的润分布函数及原子组态变化的重要信息，并利用键对分析技术对模拟结果作了深入讨论．
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| 关 键 词： | 分子动力学模拟 液态金属 键对分析 |
| 收稿时间： | 1997-10-29 |
| 修稿时间： | 1998-04-07 |
The Molecular Dynamics Simulation of Liquid Noble Metal Au |
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| Li Hui ,Bian Xiufang ,Li Yuchen.The Molecular Dynamics Simulation of Liquid Noble Metal Au[J].Acta Physico-Chimica Sinica,1998,14(7):630-634. |
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| Authors: | Li Hui Bian Xiufang Li Yuchen |
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| Institution: | The Institute of Material Science and Engineering Shandong University of Technology,Jinan 250061|Institute of Metal Research,Chinese Academiy of Sciences,Shenyang 110015 |
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| Abstract: | By n1ealls of the n1olecular dynamics simulation technique , a series 0f sin1ulationsof liquid Au have been performed over the temperature range of l573 K to 2O0 K. During thesimulation process, the EAM potel1tial has been adapted and the pair distribution f1lnction andstructure configuration of at0l1l have beel1 obtail1ed. Some simulation results have been discussedby the pair analysis technique. |
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| Keywords: | Molecular dynamics simulation Liquid metals Pair analysis |
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