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

doi:10.1088/1674-1056/24/4/046401

Abstract

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 (P_c) of SWCNT (10, 10) while 5-8-5 defect can greatly increase P_c of SWCNT (17, 0). For example, 5-8-5 defect can make P_c 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.

Keywords: carbon nanotube radial collapse molecular dynamics defect

Received: 05 August 2014
Revised: 25 November 2014
Accepted manuscript online:

PACS:

64.70.Nd

(Structural transitions in nanoscale materials)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11374372), Natural Science Foundation of Shandong Province, China (Grant No. ZR2014EMQ006), the Postdoctoral Science Foundation of China (Grant No. 2014M551983), the Postdoctoral Applied Research Foundation of Qingdao City, China (Grant No. 2014), the Fundamental Research Funds for the Central Universities, China (Grant Nos. 12CX04087A and 14CX02018A), and the Qingdao Science and Technology Program, China (Grant No. 14-2-4-27-jch).

Corresponding Authors: Ling Cui-Cui
E-mail: lingcuicui@upc.edu.cn

Cite this article:

Zhang Ya-Ping (张亚萍), Ling Cui-Cui (凌翠翠), Li Gui-Xia (李桂霞), Zhu Hai-Feng (朱海丰), Zhang Meng-Yu (张梦禹) Radial collapse and physical mechanism of carbon nanotube with divacancy and 5-8-5 defects 2015 Chin. Phys. B 24 046401

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

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