Radial collapse and physical mechanism of carbon nanotube with divacancy and 5-8-5 defects

By employing molecular mechanics and molecular dynamics simulations, we investigate the radial collapses and elasticities of different chiral single-walled carbon nanotubes （SWCNTs） with divacancy, and 5-8-5 defects. It is found that divacancy and 5-8-5 defect can reduce the collapse pressure （Pc） o...

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Bibliographic Details
Published inChinese physics B Vol. 24; no. 4; pp. 322 - 327
Main Author 张亚萍 凌翠翠 李桂霞 朱海丰 张梦禹
Format Journal Article
LanguageEnglish
Published 01.04.2015
Subjects
Chirality
Collapse
Defects
Divacancies
Mechanical properties
Molecular dynamics
Simulation
Single wall carbon nanotubes
分子力学
分子动力学模拟
单壁碳纳米管
双空位
塌陷
径向
物理机制
缺陷
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Summary:By employing molecular mechanics and molecular dynamics simulations, we investigate the radial collapses and elasticities of different chiral single-walled carbon nanotubes （SWCNTs） with divacancy, and 5-8-5 defects. It is found that divacancy and 5-8-5 defect can reduce the collapse pressure （Pc） of SWCNT （10, 10） while 5-8-5 defect can greatly increase Pc of SWCNT （17, 0）. For example, 5-8-5 defect can make Pc of SWCNT （17, 0） increase by 500%. A model is established to understand the effects of chirality, divacancy, and 5-8-5 defect on radial collapse of SWCNTs. The results are particularly of value for understanding the mechanical behavior of SWCNT with divacancy, and the 5-8-5 defect that may be considered as a filler of high loading composites.
Bibliography:carbon nanotube, radial collapse, molecular dynamics, defect
11-5639/O4
By employing molecular mechanics and molecular dynamics simulations, we investigate the radial collapses and elasticities of different chiral single-walled carbon nanotubes （SWCNTs） with divacancy, and 5-8-5 defects. It is found that divacancy and 5-8-5 defect can reduce the collapse pressure （Pc） of SWCNT （10, 10） while 5-8-5 defect can greatly increase Pc of SWCNT （17, 0）. For example, 5-8-5 defect can make Pc of SWCNT （17, 0） increase by 500%. A model is established to understand the effects of chirality, divacancy, and 5-8-5 defect on radial collapse of SWCNTs. The results are particularly of value for understanding the mechanical behavior of SWCNT with divacancy, and the 5-8-5 defect that may be considered as a filler of high loading composites.
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/24/4/046401