中国物理B ›› 2015, Vol. 24 ›› Issue (4): 46401-046401.doi: 10.1088/1674-1056/24/4/046401

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

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

张亚萍a, 凌翠翠a b, 李桂霞a c, 朱海丰a, 张梦禹a   

  1. a College of Science, China University of Petroleum, Qingdao 266580, China;
    b State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao 266580, China;
    c Science and Information Science College, Qingdao Agricultural University, Qingdao 266109, China
  • 收稿日期:2014-08-05 修回日期:2014-11-25 出版日期:2015-04-05 发布日期:2015-04-05
  • 基金资助:

    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).

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

Zhang Ya-Ping (张亚萍)a, Ling Cui-Cui (凌翠翠)a b, Li Gui-Xia (李桂霞)a c, Zhu Hai-Feng (朱海丰)a, Zhang Meng-Yu (张梦禹)a   

  1. a College of Science, China University of Petroleum, Qingdao 266580, China;
    b State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao 266580, China;
    c Science and Information Science College, Qingdao Agricultural University, Qingdao 266109, China
  • Received:2014-08-05 Revised:2014-11-25 Online:2015-04-05 Published:2015-04-05
  • Contact: Ling Cui-Cui E-mail:lingcuicui@upc.edu.cn
  • Supported by:

    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).

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摘要：

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.

关键词: carbon nanotube, radial collapse, molecular dynamics, defect

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 (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.

Key words: carbon nanotube, radial collapse, molecular dynamics, defect

中图分类号:  (Structural transitions in nanoscale materials)

  • 64.70.Nd