Computer simulation of the fracture of carbon nanotubes in a hydrogen environment

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	Computer simulation of the fracture of carbon nanotubes in a hydrogen environment
	L. G. Zhou; S. Q. Shi
	2002
发表期刊	Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties
ISSN	0141-8610
卷号	82 期号:17-18 页码:3201-3209
摘要	Molecular dynamics simulations have been performed to study the mechanical properties of armchair-type single-walled and multiple-walled carbon nanotubes under tensile loading with and without hydrogen storage. Advanced bond order potentials were used in the simulations. Hydrogen molecules stored inside or outside nanotubes reduced the fracture strength of nanotubes. During the deformation, some C-C bonds were broken and reconstructed. If hydrogen. molecules were around, hydrogen atoms would compete with the carbon atoms, to form the H-C bonds, which reduces the mechanical strength of nanotubes. Such detrimental effect of hydrogen is enhanced if the curvature of the tubes is increased, or if hydrogen is stored in a multiple-walled carbon nanotube.
部门归属	hong kong polytech univ, dept mech engn, kowloon, hong kong, peoples r china. chinese acad sci, inst met res, shenyang 110016, peoples r china.;shi, sq (reprint author), hong kong polytech univ, dept mech engn, kowloon, hong kong, peoples r china
关键词	Mechanical-properties Electronic-structure Storage
URL	查看原文
WOS记录号	WOS:000180565700006
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36589
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. G. Zhou,S. Q. Shi. Computer simulation of the fracture of carbon nanotubes in a hydrogen environment[J]. Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties,2002,82(17-18):3201-3209.
APA	L. G. Zhou,&S. Q. Shi.(2002).Computer simulation of the fracture of carbon nanotubes in a hydrogen environment.Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties,82(17-18),3201-3209.
MLA	L. G. Zhou,et al."Computer simulation of the fracture of carbon nanotubes in a hydrogen environment".Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties 82.17-18(2002):3201-3209.