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

• 作者: 凌翠翠 张亚萍 张梦禹 朱海丰 李桂霞
• 来源期刊: 中国物理B（英文版）
• 关键词: carbon nanotube radial collapse molecular dynamics defect
• 年，卷（期）: 2015,（4）
• 页码范围: 046401-1-046401-6
• 页数: 1页
• 语种: 英文
• DOI: 10.1088/1674-1056/24/4/046401

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.