| 时间步长对铜平衡熔点模拟计算结果的影响 |
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| 引用本文： | 张远政,倪晓东,范韶蓉.时间步长对铜平衡熔点模拟计算结果的影响[J].北京科技大学学报,2006,28(6):551-553. |
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| 作者姓名： | 张远政 倪晓东 范韶蓉 |
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| 作者单位： | 北京科技大学应用科学学院,北京,100083 |
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| 摘 要： | 采用二分搜索等温等压分子动力学方法和EAM(embedded atom method)势,对单质铜的平衡熔点进行计算,研究了不同时间步长对模拟计算结果的影响.结果表明:时间步长越小,熔点计算结果越接近实验值;当时间步长小于0.05fs后,进一步减小时间步长,熔点计算结果在计算精度范围内没有变化.
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| 关 键 词： | 平衡熔点 时间步长 分子动力学 EAM势 时间步长 平衡熔点 模拟计算 结果 影响 melting point step time 变化 范围 计算精度 实验值 研究 embedded atom method 力学方法 分子 等温等压 二分搜索 |
| 收稿时间： | 2005-04-11 |
| 修稿时间： | 2005-09-06 |
Influence of time step on the calculated melting point of Cu |
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| ZHANG Yuanzheng,NI Xiaodong,FAN Shaorong.Influence of time step on the calculated melting point of Cu[J].Journal of University of Science and Technology Beijing,2006,28(6):551-553. |
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| Authors: | ZHANG Yuanzheng NI Xiaodong FAN Shaorong |
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| Institution: | Applied Science School, University of Science and Technology Beijing, Beijing 100083, China |
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| Abstract: | Using temperature optimization process and embedded atom method (EAM), the equilibrium melting point of Cu was calculated under the constant-temperature and pressure molecular dynamics. The influence of time step on the calculated results was also studied. The simulation shows that the shorter the time step is, the smaller the difference between the calculated melting point and the experimental is. When the time step is below 0.05fs, the decreasing of time step has no effect on the calculated melting point in the range of calculation precision. |
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| Keywords: | melting point time step molecular dynamics EAM potential |
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