Molecular dynamic simulations on tensile mechanical properties of single-walled carbon nanotubes with and without hydrogen storage

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	Molecular dynamic simulations on tensile mechanical properties of single-walled carbon nanotubes with and without hydrogen storage
	Zhou, LG ; Shi, SQ
通讯作者	Shi, SQ()
	2002-04-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	23 期号:1-4 页码:166-174
摘要	Using a bond order potential. molecular dynamics (MD) simulations have been performed to study the mechanical properties of single-walled carbon nanotubes (SWNTs) under tensile loading with and without hydrogen storage. (10, 10) armchair and (17, 0) zigzag carbon nanotubes have been studied. Up to the necking point of the armchair carbon nanotube. two deformation stages were identified. In the first stage. the elongation of the nanotube was primarily due to the altering of angles between two neighbor carbon bonds. Young's Modulus observed in this stage was comparable with experiments. In the second stage, the lengths of carbon bonds are extended Lip to the point of fracture. The tensile strength in this stage was higher than that observed in the first stage. Similar results were also found for the zigzag carbon nanotube with a lower tensile strength. Hydrogen molecules stored in the nanotubes reduced the maximum tensile strength of the carbon nanotubes. especially for the armchair type. The effect may be attributed to the competitive formation between the hydrogen-carbon and the carbon-carbon bonds. (C) 2002 Elsevier Science B.V. All rights reserved.
关键词	hydrogen effect carbon nanotubes molecular dynamics simulation
收录类别	SCI
语种	英语
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000175870500022
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：93[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/321006/114739
专题	中国科学院金属研究所
通讯作者	Shi, SQ
作者单位	1.Hong Kong Polytech Univ, Dept Mech Engn, Hong Kong, Hong Kong, Peoples R China 2.Chinese Acad Sci, Met Res Inst, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhou, LG,Shi, SQ. Molecular dynamic simulations on tensile mechanical properties of single-walled carbon nanotubes with and without hydrogen storage[J]. COMPUTATIONAL MATERIALS SCIENCE,2002,23(1-4):166-174.
APA	Zhou, LG,&Shi, SQ.(2002).Molecular dynamic simulations on tensile mechanical properties of single-walled carbon nanotubes with and without hydrogen storage.COMPUTATIONAL MATERIALS SCIENCE,23(1-4),166-174.
MLA	Zhou, LG,et al."Molecular dynamic simulations on tensile mechanical properties of single-walled carbon nanotubes with and without hydrogen storage".COMPUTATIONAL MATERIALS SCIENCE 23.1-4(2002):166-174.