| 高压下点缺陷铜的弹性性质的研究 |
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| 引用本文： | 唐明君,何林,房勇.高压下点缺陷铜的弹性性质的研究[J].四川师范大学学报(自然科学版),2007,30(6):751-754. |
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| 作者姓名： | 唐明君 何林 房勇 |
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| 作者单位： | 四川师范大学,物理与电子工程学院,四川,成都,610066 |
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| 基金项目： | 四川省教育厅自然科学基金 |
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| 摘 要： | 运用基于分子间相互作用及Y.Mishin的EAM势,计算得到铜的空位形成能为1.272 eV与实验值符合.对5×5×5、6×6×6、7×7×7、8×8×8各失去一个原子的4种含有不同空位浓度的点缺陷铜系统的弹性系数进行了模拟,并对同一浓度的缺陷晶体在0-35 GPa压强范围内的弹性系数进行了计算,发现空位浓度的提高降低了铜的弹性系数,而压强的增大使得缺陷系统的弹性系数越接近相同压强完整晶体的弹性系数.
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| 关 键 词： | 分子动力学 空位浓度 点缺陷 弹性系数 EAM势 |
| 文章编号： | 1001-8395（2007）06-0751434 |
| 收稿时间： | 2006-11-20 |
| 修稿时间： | 2006年11月20 |
Molecular Dynamics Simulation on Elastic Properties of Point Defects in Copper under High Pressures |
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| TANG Ming-jun,HE Lin,FANG Yong.Molecular Dynamics Simulation on Elastic Properties of Point Defects in Copper under High Pressures[J].Journal of Sichuan Normal University(Natural Science),2007,30(6):751-754. |
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| Authors: | TANG Ming-jun HE Lin FANG Yong |
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| Abstract: | Molecular dynamics method and EAM potential are used to simulate the effect of vacancy concentration on elastic constants of Copper under high pressures.Vacancy formation energy is obtained to be 1.272eV,which is consistent with experimental data.Elastic constants of four systems in different vacancy concentration and under high pressures ranging 0 to 35GPa have been simulated.It is found that the elastic constants decrease with the increasing of vacancy concentration,and that the higher the pressure,the closer the elastic constants of point defect system is to those of the perfect crystal system. |
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| Keywords: | Molecular dynamics Vacancy concentration Point defect Elastic constants EAM potential |
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