| 过冷及非晶态Cu扩散性质的分子动力学模拟 |
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| 引用本文： | 陈芳芳,张海峰,胡壮麒. 过冷及非晶态Cu扩散性质的分子动力学模拟[J]. 金属学报, 2004, 40(7): 731-735 |
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| 作者姓名： | 陈芳芳 张海峰 胡壮麒 |
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| 作者单位： | 中国科学院金属研究所沈阳材料科学国家(联合)实验室,沈阳,110016 |
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| 基金项目： | 国家高技术研究发展规划项目2001AA331010，国家重点基础研究发展规划项目G2000067201资助 |
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| 摘 要： | 采用分子动力学方法，模拟了液态Cu在快速凝固过程中处于过冷态和非晶态时原子的扩散行为，原子间相互作用势采用镶嵌原子(EAM)势，扩散性质由平均方差(MSD)时间关联函数描述，结构分析使用偶关联函数和对分析技术．计算结果表明扩散运动对于晶体的产生起着重要的作用．给出了不同弛豫时刻的微观结构信息．
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| 关 键 词： | 分子动力学 扩散 过冷态 EAM势 面心立方Cu 非晶态 微观结构 |
| 文章编号： | 0412-1961(2004)07-0731-05 |
| 收稿时间： | 2003-07-15 |
| 修稿时间： | 2003-10-13 |
MOLECULAR DYNAMICS SIMULATIONS OF DIFFUSION PROPERTIES OF Cu IN SUPERCOOLED LIQUID AND AMORPHOUS STATE |
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| CHEN Fangfang,ZHANG Haifeng,HU Zhuangqi. MOLECULAR DYNAMICS SIMULATIONS OF DIFFUSION PROPERTIES OF Cu IN SUPERCOOLED LIQUID AND AMORPHOUS STATE[J]. Acta Metallurgica Sinica, 2004, 40(7): 731-735 |
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| Authors: | CHEN Fangfang ZHANG Haifeng HU Zhuangqi |
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| Affiliation: | Shenyang National Laboratory for Materials Science, Institute of Metal Research, The Chinese Academy of Sciences, Shenyang 110016 |
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| Abstract: | Molecular dynamics (MD) simulations were used to study the diffusion activities of Cu atoms in supercooled state and amorphous state. The embedded atomic (EAM) potential was selected as many-body interaction. Using the mean square displacement (MSD), the diffusion properties of Cu atoms were investigated during relaxation. The transformations of microstructure feature were pursued by means of pair correlation function and pair analysis technique. The calculated results indicate that the diffusion of atoms plays an important role on the crystallization of liquid and amorphous Cu. |
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| Keywords: | molecular dynamics diffusion supercooled state EAM potential fcc Cu |
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