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Cu-Au体系非对称异质外延行为的分子动力学研究
引用本文:张超,孟旸,颜超,唐鑫,王永亮,张庆瑜.Cu-Au体系非对称异质外延行为的分子动力学研究[J].物理学报,2007,56(1):452-458.
作者姓名:张超  孟旸  颜超  唐鑫  王永亮  张庆瑜
作者单位:大连理工大学三束材料改性国家重点实验室,大连,116024
基金项目:国家自然科学基金-中国工程物理研究院(NSAF)联合基金
摘    要:利用分子动力学模拟方法研究了Cu/Au(001)和Au/Cu(001)异质外延岛的演化行为. 研究结果显示:Cu-Au体系的相互外延行为呈现出明显的非对称性. Cu在Au(001)基体表面可以形成完整的外延结构,而Au在Cu(001)基体表面外延将导致失配位错的出现. 导致非对称外延生长行为的根本原因是外延岛的应变状态的差异和外延岛自身性质的不同. 随着外延岛的长大,Cu外延岛与Au(001)基体的微观失配度由最初的接近宏观失配度的9%左右迅速单调下降,并最终趋于晶格匹配;而Au在Cu(001)基体表面外延的微观失配度则呈现出振荡增加趋势. Cu/Au(001)体系的基体形变主要发生在外延岛的边缘,而Au/Cu(001)体系的基体形变主要发生在外延岛内部所对应的区域.

关 键 词:Cu-Au体系  异质外延  分子动力学模拟
文章编号:1000-3290/2007/56(01)/0452-07
收稿时间:4/5/2006 12:00:00 AM
修稿时间:04 5 2006 12:00AM

Study on asymmetricall epitaxial behavior of Cu-Au system by molecular dynamics simulation
Zhang Chao,Meng Yang,Yan Chao,Tang Xin,Wang Yong-Liang,Zhang Qing-Yu.Study on asymmetricall epitaxial behavior of Cu-Au system by molecular dynamics simulation[J].Acta Physica Sinica,2007,56(1):452-458.
Authors:Zhang Chao  Meng Yang  Yan Chao  Tang Xin  Wang Yong-Liang  Zhang Qing-Yu
Institution:State Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Dalian 116024, China
Abstract:Molecular dynamics simulation has been used to study the heteroepitaxy of Cu/Au(001) and Au/Cu(001) with the embedded atom potentials. It is found that Cu/Au(001) has a different heteroepitaxial behavior from Au/Cu(001). The epi-islands of Cu grow on Au (001) in the lattice of Au (001) without any defect. For the epitaxy of Au/Cu(001), however, mismatching dislocations can be observed in the island larger than 7×7. The asymmetricall epitaxial behavior can be attributed to the difference in the strain state and elastic properties between Cu and Au islands. With the increase of heteroepitaxial islands, the micro-misfit of Cu/Au(001) decreases monotonically, but the micro-misfit of Au/Cu(001) has an oscillating increase. The Cu epi-islands enable the substrate to be deformed at the edge of the islands while the substrate in Au/Cu(001) is deformed at the region under the islands.
Keywords:Cu-Au system  heteroepitaxy  molecular dynamics simulation
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