| 贵金属Au冷却过程中结构及能量变化的分子动力学计算机模拟 |
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| 引用本文： | 齐元华,谷廷坤,秦敬玉.贵金属Au冷却过程中结构及能量变化的分子动力学计算机模拟[J].化学物理学报(中文版),2000,13(4):455-460. |
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| 作者姓名： | 齐元华 谷廷坤 秦敬玉 |
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| 作者单位： | 山东工业大学济南 250061
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| 摘 要： | 通过分子动力学方法，研究了不同冷速下贵金属Au在温度2000～300K的冷却过程中微观结构的变化特点。结果发现，冷却速度对Au的微观结构产生重要影响。采用偶关联函数和键对分析技术对原子局域团簇结构进行分析，并考察了冷却过程中原子势能随温度的变化，比较了Au的微观结构转变与能量变化的对应关系，从能量转化的角度对冷却过程中Au的结构变化进行了说明。
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| 关 键 词： | FS多体势 液态金属 分子动力学模拟 结晶 |
Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Au |
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| Qi Yuanhua,Gu Tingkun,QIN Jingyu.Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Au[J].化学物理学报(中文版),2000,13(4):455-460. |
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| Authors: | Qi Yuanhua Gu Tingkun QIN Jingyu |
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| Abstract: | Bymeans of molecular dynamics simulation technique,the solidification processes of Au under different cooling velocity has been studied.It has been concluded that the cooling velocity is critical to the structure of Au.With pair distribution function and pairsanalysis 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 eye 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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