Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations
文献类型：期刊论文
| 作者 | Wang BB(王斌斌) ; Wang FC(王奉超); Zhao YP(赵亚溥); Zhao, YP
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| 刊名 | SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
 |
| 出版日期 | 2012-06-01 |
| 卷号 | 55期号:6页码:1138-1146 |
| 通讯作者邮箱 | yzhao@imech.ac.cn |
| 关键词 | diatomic chain multi-shell structure ZnO size effect temperature and strain rate effects Monoatomic Nanowires Gold Nanowires Break Conductance Junctions Atoms Ag |
| ISSN号 | 1674-7348 |
| 产权排序 | [Wang BinBin; Wang FengChao; Zhao YaPu] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China |
| 通讯作者 | Zhao, YP |
| 中文摘要 | In this paper, the possibility of the monatomic chain (MC) formation for ZnO material was studied by molecular dynamics (MD) simulation. The process of MC formation and the effects of temperature, strain rate and size were studied extensively. The tensile process can be divided to be five stages and the ZnO diatomic chain (DC) can be found. The MD results show that most atoms in MC came from the original surface of ZnO nanowires (NWs). Temperature and strain rate are two important factors affecting the process, and both high temperature and low strain rate in a certain range would be beneficial to the formation of DC. Moreover, the effects of strain rate and temperature could attribute to the Arrhenius model and the energy release mechanism. Furthermore, multi-shell structure was found for the samples under tensile strain and the layer-layer distance was about 3 . Our studies based on density functional theory showed that the most stable structure of ZnO DC was confirmed to be linear, and the I-V curve was also got using ATK. |
| 学科主题 | 物理力学 |
| 分类号 | 二类/Q3 |
| 收录类别 | SCI ; EI |
| 原文出处 | http://dx.doi.org/10.1007/s11433-012-4760-3 |
| 语种 | 英语 |
| WOS记录号 | WOS:000304351900031 |
| 公开日期 | 2013-01-18 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/46727]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 通讯作者 | Zhao, YP |
| 推荐引用方式 GB/T 7714 | Wang BB,Wang FC,Zhao YP,et al. Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations[J]. SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,2012,55(6):1138-1146. |
| APA | Wang BB,Wang FC,Zhao YP,&Zhao, YP.(2012).Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations.SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,55(6),1138-1146. |
| MLA | Wang BB,et al."Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations".SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY 55.6(2012):1138-1146. |
入库方式： OAI收割
来源：力学研究所
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