| Cu(100)表面空位扩散的分子动力学研究 |
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| 引用本文： | 王玉仓,陈卫光,王昶清.Cu(100)表面空位扩散的分子动力学研究[J].洛阳理工学院学报（自然科学版）,2011(3):10-13. |
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| 作者姓名： | 王玉仓 陈卫光 王昶清 |
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| 作者单位： | 南阳医学高等专科学校医学技术系;郑州大学物理工程学院;洛阳理工学院土木工程系 |
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| 基金项目： | 河南省自然科学基金(072300410180,092300410131) |
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| 摘 要： | 采用原子镶嵌(EAM)势,利用分子动力学方法研究了单个空位在C u(100)表面及其附近区域扩散分子动力学过程,给出了空位在此表面附近不同层的形成能和迁移能。研究结果表明空位在表面形成能最小,随着层数增加空位形成能也增加,直到表面以下第五层达到体值。对于空位迁移,计算结果表明处于表面层附近的空位容易向上一层迁移直至迁移到表面。
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| 关 键 词： | EAM势 分子动力学 扩散 空位 迁移 |
Molecular Dynamics Study on Vacancy Diffusion near a Cu(100) Surface |
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| WANG Yu-cang,CHEN Wei-gang,WANG Chang-qing.Molecular Dynamics Study on Vacancy Diffusion near a Cu(100) Surface[J].Journal of Luoyang Institute of Science and Technology,2011(3):10-13. |
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| Authors: | WANG Yu-cang CHEN Wei-gang WANG Chang-qing |
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| Affiliation: | 1.Nanyang College of Medicine,Nanyang 473000,China;2.Zhengzhou University,Zhengzhou 450052,China; 3.Luoyang Institute of Science and Technology,Luoyang 471023,China;) |
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| Abstract: | By means of the molecular dynamics method,this paper uses the embedded-atom method(EAM) to explore the molecular dynamic process for single vacancy diffusion near a Cu(100) surface,and reports the formation energy and migration energy of the vacancy on different layers of this surface.Study results show that the vacancy has the minimum formation energy on the surface.The vacancy formation energy will increase with the addition of the layers and it will reach the bulk value at the fifth layer under the surface.For the inter-layer migration,calculations show that a vacancy near the surface is favorable to migrate into the corresponding upper layer,till the surface. |
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| Keywords: | EAM potential molecular dynamics diffusion vacancy interstitial migration |
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