| 用FS多体势模型模拟金属铜的冷却过程 |
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| 引用本文： | 张弢,张晓茹,丁世良. 用FS多体势模型模拟金属铜的冷却过程[J]. 原子与分子物理学报, 2003, 20(3): 357-362 |
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| 作者姓名： | 张弢 张晓茹 丁世良 |
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| 作者单位： | 山东大学物理与微电子学院,济南,山东,250061 |
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| 基金项目： | 国家自然科学基金(批准号:20173013);山东省自然科学基金(批准号:Y99B04);教育部博士点基金资助项目(批准号:20010422012) |
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| 摘 要： | 采用常温、常压分子动力学模拟方法模拟了在周期性边界条件下由500个原子构成的液态Cu模型系统的凝固过程,考察了不同降温速率下液态Cu的凝固行为.模拟结果很好地重现了实验值.模拟中原子间作用势采用FS势,结构分析采用双体分布函数、对分析技术、内能、均方位移等方法,得到了原子体系微观结构组态变化的重要信息,并利用能量分析的方法对体系微观结构的变化进行了说明.
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| 关 键 词： | FS势 分子动力学 PCF MSD HA键型指数 |
| 文章编号： | 1000-0364(2003)03-0357-06 |
| 收稿时间： | 2003-01-21 |
| 修稿时间： | 2003-01-21 |
The molecular dynamics simulation of cooled liquid Cu by FS potential model |
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| ZHANG Tao,ZHANG Xiao ru,DING Shi liang. The molecular dynamics simulation of cooled liquid Cu by FS potential model[J]. Journal of Atomic and Molecular Physics, 2003, 20(3): 357-362 |
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| Authors: | ZHANG Tao ZHANG Xiao ru DING Shi liang |
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| Abstract: | The cooling process of liquid Cu system consisted of 500 atoms controlled by period boundary condition has been simulated at the different cooling rate. The result of this simulation is perfect to the experiment. The FS potential, pair correlation function, mean square displacement, bond pair index method etc. has been used. The microstructure and transfer mechanism of this system has been obtained. At the same time, the information has been discussed from the eye of the variation of energy. In the end, it is indicated that the model of FS potential is the same with the complicated out of order system, and it worked very well to the solidification process of liquid metal Cu. |
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| Keywords: | FS potential Molecular dynamics simulation Pair correlation function Mean square displacement Bond pair index method |
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