Research on the influences of point defects on the thermal conductivity of carbon nanotube by simulation with orthogonal array testing strategy

Li Wei; Feng Yan-Hui; Chen Yang; Zhang Xin-Xin

doi:10.7498/aps.61.136102

Abstract

In the preparation process of carbon nanotubes, various point defects inevitably come into being in the lattice structures. The defects strongly affect the thermal transport properties of carbon nanotubes. Thermal conduction in carbon nanotube is simulated by using nonequilibrium molecular dynamics method with reactive bond order (REBO) potential. Thermal conductivities of carbon nanotubes with and without defects are calculated for comparison. An orthogonal array testing strategy is employed. In the calculation it greatly saves the experimental effort and identifies the degrees of influence of such structural factors as defect type, tube length, tube radius, etc. on thermal conductivity of tube. The effects of three types of point defects: vacancy, doping and adsorption are primarily studied, and the ambient temperature factor is also analyzed. Simulation results show that the thermal conductivity of carbon nanotubes with defects decreases significantly due to point defects compared with that of perfect carbon nanotubes. The defect type has the first greatest influence on the decrease of thermal conductivity, and hvae the second third greatest infuluences respeetively the radius and the length of carbon nanotubes. The degrees of influence of the above types of point defect are in the order of vacancydopingadsorption. Different types of point defects have different effects on tubes at different ambient temperatures.

Keywords:

Authors and contacts

1.
Department of Thermal Science and Energy Engineering, University of Science and Technology Beijing, Beijing 100083, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 50876010, 51176011) and the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-08-0721).

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Cited By

[1]	Che J W, Iii W A G 2000 Nanotechnology 11 65
[2]	Kondo N, Yamamoto T, Watanabe K 2006 e-Journal of Surface Science and Nanotechnology 4 239
[3]
[4]
[5]	Yao Z, Wang J S, Li B, Liu G R 2005 Phys. Rev. B 71 85417
[6]
[7]	Bi K, Chen Y, Yang J, Wang Y, Chen M 2006 Phys. Lett. A 350 150
[8]
[9]	Cummings A, Osman M, Srivastava D, Menon M 2004 Phys. Rev. B 70 115405
[10]	Padgett C W, Brenner D W 2004 Nano Lett. 4 1051
[11]
[12]	Meng F Y, Ogata S, Xu D S, Shibutani Y, Shi S Q 2007 Phys. Rev. B 75 205403
[13]
[14]	Hone J, Whitney M, Piskoti C, Zettl A 1999 Phys. Rev. B 59 2514
[15]
[16]	Zhang Q, Chen G, Yoon S F, Ahn J, Wang S G, Zhou Q, Wang Q, Li J Q 2002 Phys. Rev. B 66 165440
[17]
[18]	Yu C, Shi L, Yao Z, Li D, Majumdar A 2005 Nano Lett. 5 1842
[19]
[20]	Fujii M, Zhang X, Xie H, Ago H, Takahashi K, Ikuta T, Abe H, Shimizu T 2005 Phys. Rev. Lett. 95 65502
[21]
[22]
[23]	Choi T Y, Poulikakos D, Tharian J, Sennhauser U 2006 Nano Lett. 6 1589
[24]
[25]	Pop E, Mann D, Wang Q, Goodson K, Dai H 2006 Nano Lett. 6 96
[26]
[27]	Kim P, Shi L, Majumdar A, Mceuen P L 2001 Phys. Rev. Lett. 87 215502
[28]	Wang Z L, Liang J G, Tang D W 2008 Acta Phys. Sin. 57 3391 (in Chinese) [王照亮, 梁金国, 唐大伟 2008 物理学报 57 3391]
[29]
[30]
[31]	Berber S, Kwon Y K, Tomnek D 2000 Phys. Rev. Lett. 84 4613
[32]
[33]	Berendsen H J C, Postma J P M, Van Gunsteren W F, Dinola A, Haak J R 1984 The Journal of Chemical Physics 81 3684
[34]	Maiti A, Mahan G D, Pantelides S T 1997 Solid State Commun. 102 517
[35]
[36]	Bi K D 2007 Ph. D. Dissertation (Nanjing: Southeast University) (in Chinese) [毕可东 2007 博士学位论文 (南京: 东南大学)]
[37]
[38]	Brenner D W 1990 Phys. Rev. B 42 9458
[39]
[40]
[41]	Jones J E 1924 Proceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character 106 463
[42]	Tersoff J 1988 Phys. Rev. Lett. 61 2879
[43]
[44]
[45]	Osman M A, Srivastava D 2001 Nanotechnology 21
[46]
[47]	Maruyama S 2003 Nanoscale and Microscale Thermophysical Engineering 7 41
[48]	Grujicic M, Cao G, Gersten B 2004 Materials Science and Engineering B 107 204
[49]
[50]	Lukes J R, Zhong H 2007 Journal of Heat Transfer 129 705
[51]
[52]
[53]	Bao W X, Zhu C C 2006 Acta Phys. Sin. 55 3552 (in Chinese) [保文星, 朱长纯 2006 物理学报 55 3552]
[54]	Hou Q W, Cao B Y, Guo Z Y 2009 Acta Phys. Sin. 58 7809 (in Chinese) [侯泉文, 曹炳阳, 过增元 2009 物理学报 58 7809]
[55]
[56]	Zhang G, Li B 2005 The Journal of Chemical Physics 123 114714
[57]
[58]	Xiao Y, Yan X H, Cao J X, Ding J W, Mao Y L, Xiang J 2004 Phys. Rev. B 69 205415
[59]
[60]
[61]	Fan H, Zhang K, Yuen M M F 2006 Electronic Materials and Packaging, 2006. EMAP 2006 International Conference on, Kowloon, 2006-01-01 1
[62]	Ren C, Zhang W, Xu Z, Zhu Z, Huai P 2010 The Journal of Physical Chemistry C 114 5786
[63]

Catalog

Vol. 61, Issue 13 - 2012-07-05

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