| AuCu249合金团簇热稳定性的原子尺度计算研究 |
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| 引用本文： | 邵琛玮,王振华,李艳男,赵骞,张林.AuCu249合金团簇热稳定性的原子尺度计算研究[J].物理学报,2011,60(8):83602-083602. |
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| 作者姓名： | 邵琛玮 王振华 李艳男 赵骞 张林 |
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| 作者单位： | 1. 东北大学理学院, 沈阳 110004;
2. 沈阳工业大学理学院,沈阳 110178 |
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| 基金项目： | 中央高等学校基本科研基金(批准号:N90405001)和国家重点基础研究发展计划(批准号: 2011CB606403)资助的课题. |
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| 摘 要： | 采用基于嵌入原子法的NVT正则系综分子动力学方法,在原子尺度上计算了包含249个原子的金属间化合物AuCu249合金团簇由固态转变为熔体的结构演化过程. 根据对分布函数、原子密度分布函数和主要原子键对数目随温度的变化,发现在温度从低温升到高温的过程中,合金团簇内伴随着原子的连续位置交换,团簇呈现由外及里的分阶段结构转变. 同时还发现在团簇内原子堆积结构转变过程中,Au原子出现由团簇内层向外层运动的趋势,而Cu原子则有由外层向内层运动的趋势.
关键词：
合金团簇
分子动力学
计算机模拟
相变
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| 关 键 词： | 合金团簇 分子动力学 计算机模拟 相变 |
| 收稿时间： | 2010-08-16 |
Computational study on thermal stability of an AuCu249 alloy cluster on the atomic scale |
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| Shao Chen-Wei,Wang Zhen-Hu,Li Yan-Nan,Zhao Qian and Zhang Lin.Computational study on thermal stability of an AuCu249 alloy cluster on the atomic scale[J].Acta Physica Sinica,2011,60(8):83602-083602. |
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| Authors: | Shao Chen-Wei Wang Zhen-Hu Li Yan-Nan Zhao Qian and Zhang Lin |
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| Institution: | School of Science, Northeastern University, Shenyang 110004, China;School of Science, Northeastern University, Shenyang 110004, China;School of Science, Northeastern University, Shenyang 110004, China;College of Science, Shenyang University of Technology, Shenyang 110178, China;School of Science, Northeastern University, Shenyang 110004, China |
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| Abstract: | Structural change of an AuCu intermetallic alloy cluster including 249 atoms during heating is studied by molecular dynamics simulation within the framework of embedded atom method. The analyses of pair-distribution function, atomic density function, and pair analysis technique show that the structural change of this cluster involves different stages from the outer part into the inner part owing to continuously interchanging positions among atoms at elevated temperature. During the change of the atom packing structure, gold atoms move from the inner part to the outer part of this cluster, whereas copper atoms move from the outer part into the inner part. |
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| Keywords: | alloy cluster molecular dynamics computer simulation phase transition |
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