A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD, and first principle simulations

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	A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD, and first principle simulations
	Zang JL(臧金良); Yuan QZ(袁泉子); Wang FC(王奉超); Zhao YP(赵亚溥)
刊名	Computational Materials Science
	2009
通讯作者邮箱	yzhao@imech.ac.cn
卷号	46 期号:3 页码:621-625
ISSN号	0927-0256
通讯作者	赵亚溥
合作状况	其它
中文摘要	Carbon nanotubes (CNTs), due to their exceptional magnetic, electrical and mechanical properties, are promising candidates for several technical applications ranging from nanoelectronic devices to composites. Young's modulus holds the special status in material properties and micro/nano-electromechanical systems (MEMS/NEMS) design. The excellently regular structures of CNTs facilitate accurate simulation of CNTs' behavior by applying a variety of theoretical methods. Here, three representative numerical methods, i.e., Car-Parrinello molecular dynamics (CPMD), density functional theory (DFT) and molecular dynamics (MD), were applied to calculate Young's modulus of single-walled carbon nanotube (SWCNT) with chirality (3,3). The comparative studies showed that the most accurate result is offered by time consuming DFT simulation. MID simulation produced a less accurate result due to neglecting electronic motions. Compared to the two preceding methods the best performance, with a balance between efficiency and precision, was deduced by CPMD.
学科主题	固体力学
收录类别	SCI
语种	英语
WOS记录号	WOS:000270346300014
公开日期	2009-12-28
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/28809]
专题	力学研究所_非线性力学国家重点实验室
推荐引用方式 GB/T 7714	Zang JL,Yuan QZ,Wang FC,et al. A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD, and first principle simulations[J]. Computational Materials Science,2009,46(3):621-625.
APA	臧金良,袁泉子,王奉超,&赵亚溥.(2009).A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD, and first principle simulations.Computational Materials Science,46(3),621-625.
MLA	臧金良,et al."A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD, and first principle simulations".Computational Materials Science 46.3(2009):621-625.