IMECH-IR  > 非线性力学国家重点实验室
Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations
Wang BB(王斌斌); Wang FC(王奉超); Zhao YP(赵亚溥); Zhao, YP
Source PublicationSCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
2012-06-01
Volume55Issue:6Pages:1138-1146
ISSN1674-7348
AbstractIn 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.
KeywordDiatomic Chain Multi-shell Structure Zno Size Effect Temperature And Strain Rate Effects Monoatomic Nanowires Gold Nanowires Break Conductance Junctions Atoms Ag
Subject Area物理力学
DOI10.1007/s11433-012-4760-3
URL查看原文
Indexed BySCI ; EI
Language英语
WOS IDWOS:000304351900031
DepartmentLNM纳/微系统力学与物理力学
Classification二类/Q3
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/46727
Collection非线性力学国家重点实验室
Corresponding AuthorZhao, YP
Recommended Citation
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.
Files in This Item: Download All
File Name/Size DocType Version Access License
SCI-J2012-205.pdf(1220KB)期刊论文出版稿开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wang BB(王斌斌)]'s Articles
[Wang FC(王奉超)]'s Articles
[Zhao YP(赵亚溥)]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wang BB(王斌斌)]'s Articles
[Wang FC(王奉超)]'s Articles
[Zhao YP(赵亚溥)]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wang BB(王斌斌)]'s Articles
[Wang FC(王奉超)]'s Articles
[Zhao YP(赵亚溥)]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: SCI-J2012-205.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.