| 高压下铝的弹性系数的分子动力学模拟 |
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| 引用本文： | 曾坤蓉,何林,祝文军,丘岷.高压下铝的弹性系数的分子动力学模拟[J].四川师范大学学报(自然科学版),2006,29(4):464-467. |
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| 作者姓名： | 曾坤蓉 何林 祝文军 丘岷 |
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| 作者单位： | 1. 四川师范大学,物理与电子工程学院·固体物理研究所,四川,成都,610066
2. 中国工程物理研究院,流体物理研究所冲击波物理与爆轰物理国防重点实验室,四川,绵阳,621900 |
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| 基金项目： | 中国工程物理研究院基金 |
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| 摘 要： | 采用Y．Mishin的EAM势和分子动力学方法，对零温下-15．-20GPa范围内铝的弹性系数进行了研究，得到了弹性系数随压强的变化关系．利用Murnagahan等温状态方程对压强和体积关系进行了拟合，得到铝的零压体模量为73．5GPa．该结果与相关文献资料报导的值在误差范围内符合得很好．通过和实验值的比较，说明该相互作用势的适用范围可以到15GPa．
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| 关 键 词： | 分子动力学 弹性系数 状态方程 |
| 文章编号： | 1001-8395（2006）04-0464-04 |
| 收稿时间： | 2005-11-22 |
| 修稿时间： | 2005年11月22 |
Molecular Dynamics Simulation of Elastic Coefficients of Aluminum under High Pressure |
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| ZENG Kun-rong,HE Lin,ZHU Wen-jun,QIU Min.Molecular Dynamics Simulation of Elastic Coefficients of Aluminum under High Pressure[J].Journal of Sichuan Normal University(Natural Science),2006,29(4):464-467. |
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| Authors: | ZENG Kun-rong HE Lin ZHU Wen-jun QIU Min |
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| Abstract: | Elastic coefficients of aluminum under high pressure ranging from-15 GPa to 20 GPa are studied by means of molecular dynamics simulation.Y.Mishin's EAM potential is employed to describe inter-atomic interaction in Aluminum.The relation between elastic coefficients and pressure is obtained.Murnagahan isothermal equation of state is used to fit the relation between volume and pressure,and the bulk modulus B_0=73.5 GPa is obtained,which is in good agreement with experimental results.Compared with the experimental values,the effective range of Y.Mishin's EAM potential can achieve 15 GPa. |
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| Keywords: | Molecular dynamics Elastic coefficient Equation of state |
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