| 耐蚀合金Au3Cu高温冷却过程中能量及结构转变的分子动力学模拟 |
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| 引用本文： | 张长桥.耐蚀合金Au3Cu高温冷却过程中能量及结构转变的分子动力学模拟[J].化学物理学报,2001,14(6):669-674. |
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| 作者姓名： | 张长桥 |
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| 作者单位： | 山东大学化学与化工学院,济南250061 |
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| 摘 要： | 用分子动学模拟方法对液态Au3Cu冷却过程进行了研究，考察了不同冷却速度下Au3Cu结构变化特点，原子间相互作用势采用F-S多体势，结构分析采用键取向序和对分析技术。计算结果表明，冷却速度对液态Au3Cu能量及结构转变有重要影响，给出了不同冷却速度下液态Au3Cu结构转变的微观信息。
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| 关 键 词： | F－S多体势 液态金属 原子间相互作用势 分子动力学模拟 耐蚀合金 金铜合金 冷却过程 凝固 结构演变 能量转变 |
| 收稿时间： | 3/8/2001 12:00:00 AM |
Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Au |
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| Zhang Changqiao.Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Au[J].Chinese Journal of Chemical Physics,2001,14(6):669-674. |
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| Authors: | Zhang Changqiao |
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| Abstract: | By means of molecular dynamics simulation technique, the solidification processes of Au3Cu under different cooling velocity has been studied. It hs been concluded that the cooling velocity is critical to the structure of Au3Cu. With pair distribution function and pairs analysis method, the local symmetry of molecular-cluster has been analyzed. The variations of potential energy with the temperature and the relationship between the energy and the structure of molecular-cluster have also been studied. From the viewpoint of the variation of energy, the conclusion has been discussed. |
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| Keywords: | F-S N-body potential Liquid metal Molecular dynamics simulation Crystallization |
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