Molecular dynamics simulation of the evaporation of the surface wall of multi-wall carbon nanotubes at high temperature

Wang Wei; Zhang Kai-Wang; Meng Li-Jun; Li Zhong-Qiu; Zuo Xue-Yun; Zhong Jian-Xin

doi:10.7498/aps.59.2672

Abstract

We have used molecular dynamics (MD) simulation to investigate the evaporation of the surface wall of multi-wall carbon nanotubes (MWCNTs) at high temperature，using the environment dependent interatomic potential (EDIP) to describe the C—C interaction in carbon nanotube. The simulation results show that the Stone-Wales defect in the surface wall of a multi-wall carbon nanotube vibrates violently，which causes C—C bond breaking and evaporation of atoms along the circumferential directions of the nanotube. The formation of Stone-Wales defect is attributed to the atomic thermal motion or tensile strain. Using the Lindemann index as a criterion，we found that the surface wall of MWCNT evaporates around 2290 K. Our simulation results agree very well with the observation of the surface wall evaporation of the MWCNT at 2000 ℃.

Keywords:

Authors and contacts

1.
湘潭大学材料与光电物理学院，量子工程与微纳能源技术研究所，湘潭 411105

References

[1]	［1］Zhang Y Y，Hu J P，Bernevig B A，Wang X R，Xie X C，Liu W M 2008 Phys. Rev. B 78 155413
[2]	［2］Zhang Y Y，Hu J，Bernevig B A，Wang X R，Xie X C，Liu W M 2009 Phys. Rev. Lett. 102 106401
[3]	［3］Zheng G P，Liang J Q，Liu W M 2009 Phys. Rev. B 79 14415
[4]	［4］He P B，Li Z D，Pan A L，Wan Q，Zhang Q L，Wang R X，Wang Y G，Liu W M，Zou B S 2008 Phys. Rev. B 78 54420
[5]	［5］Begtrup G E，Ray K G，Kessler B M，Yuzvinsky T D，Garcia H，Zettl A 2007 Phys. Rev. Lett. 99 155901
[6]	［6］Begtrup G E，Ray K G，Kessler B M，Yuzvinsky T D，Garcia H，Zettl A 2007 Phys. Status Solidi. B 244 3960
[7]	［7］Muramatsu H，Hayashi T，Ahm K Y，Terrones M，Endo M 2006 Chem. Phys. Lett. 432 240
[8]	［8］Andrews R，Jacques D，Qian D，Dickey E C 2001 Carbon 39 1681
[9]	［9］Huang W，Wang Y，Luo G，Wei F 2003 Carbon 41 2585
[10]	］Huang J Y，Ding F，Yakobson B I 2008 Phys. Rev. Lett. 100 35503
[11]	］Huang J Y，Ding F，Jiao K，Yakobson B I 2007 Small 3 1735
[12]	］Huang J Y，Chen S，Jo S H，Wang Z，Han D X，Chen G，Dresselhaus M S，Ren Z F 2005 Phys. Rev. Lett. 94 236802
[13]	］Huang J Y，Ding F，Yakobson B I 2008 Phys. Rev. B 78 155436
[14]	］Zhang K W，Stocks G M，Zhong J X 2007 Nanotechnology 18 285703
[15]	］Kowaki Y，Harada A，Shimojo F，Hoshino K 2007 J. Phys.：Condens. Mater. 19 436224
[16]	］Tang C，Guo W，Chen C 2008 Phys. Rev. Lett. 100 175501
[17]	］Ebbesen T W，Takada T 1995 Carbon 33 973
[18]	］Stone A J，Wales D J 1986 Chem. Phys. Lett. 128 501
[19]	］Zhang K W，Zhong J X 2008 Acta Phys. Sin. 57 3679 (in Chinese) ［张凯旺、钟建新 2007 57 3679］
[20]	］Xie F，Zhu Y B，Zhang Z H，Zhang L 2008 Acta Phys. Sin. 57 5833 (in Chinese) ［谢芳、朱亚波、张兆慧、张林 2008 57 5833］
[21]	］Meng L J，Zhang K W，Zhong J X 2007 Acta Phys. Sin. 56 1010 (in Chinese) ［孟利军、张凯旺、钟建新 2007 56 1010］
[22]	］Bao W X，Zhu C C 2006 Acta Phys. Sin. 55 3552 (in Chinese) ［保文星、朱长纯 2006 55 3552］
[23]	］Zhang K W，Meng L J，Li J，Liu W L，Tang Y，Zhong J X 2008 Acta Phys. Sin. 57 4347 (in Chinese) ［张凯旺、孟利军、李俊、刘文亮、唐翌、钟建新 2008 57 4347］
[24]	］Li J，Zhang K W，Meng L J，Liu W L，Zhong J X 2008 Acta Phys. Sin. 57 0382 (in Chinese) ［李俊、张凯旺、孟利军、刘文亮、钟建新 2008 57 0382］
[25]	］Vodenitcharova T，Zhang L C 2004 Phys. Rev. B 69 115410
[26]	］Marks N A 2000 Phys. Rev. B 63 35401
[27]	］Marks N 2002 J. Phys.：Condens. Mat. 14 2901
[28]	］Marks N A，Cooper N C，McKenzie D R 2002 Phys. Rev. B 65 075411
[29]	］Justo J F，Bazant M Z，Kaxiras E，Bulatov V V，Yip S 1998 Phys. Rev. B 58 2539
[30]	］Lau D W M，McCulloch D G，Marks N A，Madsen N R，Rode A V 2007 Phys. Rev. B 75 233408
[31]	］Powles R C，Marks N A，Lau D W M 2009 Phys. Rev. B 79 075430
[32]	］Zhou Y，Karplus M，Ball K D，Berry R S 2002 J. Chem. Phys. 116 2323
[33]	］Ding F，Bolton K，Rosen A 2005 Eur. Phys. J. D 34 275
[34]	］Wang B L，Wang G H，Chen X S，Zhao J J 2003 Phys. Rev. B 67 193403
[35]	］Ding F，Jiao K，Lin Y，Yakobson B I 2007 Nano Lett. 7 681

Cited By

[1]	［1］Zhang Y Y，Hu J P，Bernevig B A，Wang X R，Xie X C，Liu W M 2008 Phys. Rev. B 78 155413
[2]	［2］Zhang Y Y，Hu J，Bernevig B A，Wang X R，Xie X C，Liu W M 2009 Phys. Rev. Lett. 102 106401
[3]	［3］Zheng G P，Liang J Q，Liu W M 2009 Phys. Rev. B 79 14415
[4]	［4］He P B，Li Z D，Pan A L，Wan Q，Zhang Q L，Wang R X，Wang Y G，Liu W M，Zou B S 2008 Phys. Rev. B 78 54420
[5]	［5］Begtrup G E，Ray K G，Kessler B M，Yuzvinsky T D，Garcia H，Zettl A 2007 Phys. Rev. Lett. 99 155901
[6]	［6］Begtrup G E，Ray K G，Kessler B M，Yuzvinsky T D，Garcia H，Zettl A 2007 Phys. Status Solidi. B 244 3960
[7]	［7］Muramatsu H，Hayashi T，Ahm K Y，Terrones M，Endo M 2006 Chem. Phys. Lett. 432 240
[8]	［8］Andrews R，Jacques D，Qian D，Dickey E C 2001 Carbon 39 1681
[9]	［9］Huang W，Wang Y，Luo G，Wei F 2003 Carbon 41 2585
[10]	］Huang J Y，Ding F，Yakobson B I 2008 Phys. Rev. Lett. 100 35503
[11]	］Huang J Y，Ding F，Jiao K，Yakobson B I 2007 Small 3 1735
[12]	］Huang J Y，Chen S，Jo S H，Wang Z，Han D X，Chen G，Dresselhaus M S，Ren Z F 2005 Phys. Rev. Lett. 94 236802
[13]	］Huang J Y，Ding F，Yakobson B I 2008 Phys. Rev. B 78 155436
[14]	］Zhang K W，Stocks G M，Zhong J X 2007 Nanotechnology 18 285703
[15]	］Kowaki Y，Harada A，Shimojo F，Hoshino K 2007 J. Phys.：Condens. Mater. 19 436224
[16]	］Tang C，Guo W，Chen C 2008 Phys. Rev. Lett. 100 175501
[17]	］Ebbesen T W，Takada T 1995 Carbon 33 973
[18]	］Stone A J，Wales D J 1986 Chem. Phys. Lett. 128 501
[19]	］Zhang K W，Zhong J X 2008 Acta Phys. Sin. 57 3679 (in Chinese) ［张凯旺、钟建新 2007 57 3679］
[20]	］Xie F，Zhu Y B，Zhang Z H，Zhang L 2008 Acta Phys. Sin. 57 5833 (in Chinese) ［谢芳、朱亚波、张兆慧、张林 2008 57 5833］
[21]	］Meng L J，Zhang K W，Zhong J X 2007 Acta Phys. Sin. 56 1010 (in Chinese) ［孟利军、张凯旺、钟建新 2007 56 1010］
[22]	］Bao W X，Zhu C C 2006 Acta Phys. Sin. 55 3552 (in Chinese) ［保文星、朱长纯 2006 55 3552］
[23]	］Zhang K W，Meng L J，Li J，Liu W L，Tang Y，Zhong J X 2008 Acta Phys. Sin. 57 4347 (in Chinese) ［张凯旺、孟利军、李俊、刘文亮、唐翌、钟建新 2008 57 4347］
[24]	］Li J，Zhang K W，Meng L J，Liu W L，Zhong J X 2008 Acta Phys. Sin. 57 0382 (in Chinese) ［李俊、张凯旺、孟利军、刘文亮、钟建新 2008 57 0382］
[25]	］Vodenitcharova T，Zhang L C 2004 Phys. Rev. B 69 115410
[26]	］Marks N A 2000 Phys. Rev. B 63 35401
[27]	］Marks N 2002 J. Phys.：Condens. Mat. 14 2901
[28]	］Marks N A，Cooper N C，McKenzie D R 2002 Phys. Rev. B 65 075411
[29]	］Justo J F，Bazant M Z，Kaxiras E，Bulatov V V，Yip S 1998 Phys. Rev. B 58 2539
[30]	］Lau D W M，McCulloch D G，Marks N A，Madsen N R，Rode A V 2007 Phys. Rev. B 75 233408
[31]	］Powles R C，Marks N A，Lau D W M 2009 Phys. Rev. B 79 075430
[32]	］Zhou Y，Karplus M，Ball K D，Berry R S 2002 J. Chem. Phys. 116 2323
[33]	］Ding F，Bolton K，Rosen A 2005 Eur. Phys. J. D 34 275
[34]	］Wang B L，Wang G H，Chen X S，Zhao J J 2003 Phys. Rev. B 67 193403
[35]	］Ding F，Jiao K，Lin Y，Yakobson B I 2007 Nano Lett. 7 681

[1]	. Molecular dynamics study on the effect of defects on magnetostriction of iron thin films. Acta Physica Sinica, 2021, (): . doi: 10.7498/aps.70.20211177
[2]	Yang Quan, Ma Li, Geng Song-Chao, Lin Yi-Ni, Chen Tao, Sun Li-Ning. Molecular dynamics simulation of contact behaviors between multiwall carbon nanotube and metal surface. Acta Physica Sinica, 2021, 70(10): 106101. doi: 10.7498/aps.70.20202194
[3]	Chen Yu-Jiang, Jiang Wu-Gui, Lin Yan-Wen, Zheng Pan. A novel triple-walled carbon nanotube screwing oscillator: a molecular dynamics simulation. Acta Physica Sinica, 2020, 69(22): 228801. doi: 10.7498/aps.69.20200821
[4]	Li Jie-Jie, Lu Bin-Bin, Xian Yue-Hui, Hu Guo-Ming, Xia Re. Characterization of nanoporous silver mechanical properties by molecular dynamics simulation. Acta Physica Sinica, 2018, 67(5): 056101. doi: 10.7498/aps.67.20172193
[5]	Zhang Zhong-Qiang, Li Chong, Liu Han-Lun, Ge Dao-Han, Cheng Guang-Gui, Ding Jian-Ning. Molecular dynamics study on permeability of water in graphene-carbon nanotube hybrid structure. Acta Physica Sinica, 2018, 67(5): 056102. doi: 10.7498/aps.67.20172424
[6]	Lan Sheng, Li Kun, Gao Xin-Yun. Based on the molecular dynamics characteristic research of heat conduction of graphyne nanoribbons with vacancy defects. Acta Physica Sinica, 2017, 66(13): 136801. doi: 10.7498/aps.66.136801
[7]	Li Li-Li, Xia Zhen-Hai, Yang Yan-Qing, Han Ming. Molecular dynamics study on tensile behavior of SiC nanofiber/C/SiC nanocomposites. Acta Physica Sinica, 2015, 64(11): 117101. doi: 10.7498/aps.64.117101
[8]	Wang Cheng-Long, Wang Qing-Yu, Zhang Yue, Li Zhong-Yu, Hong Bing, Su Zhe, Dong Liang. Molecular dynamics study of cascade damage at SiC/C interface. Acta Physica Sinica, 2014, 63(15): 153402. doi: 10.7498/aps.63.153402
[9]	Yang Cheng-Bing, Xie Hui, Liu Chao. Molecular dynamics simulation of average velocity of lithium iron across the end of carbon nanotube. Acta Physica Sinica, 2014, 63(20): 200508. doi: 10.7498/aps.63.200508
[10]	Jiao Xue-Jing, Ouyang Fang-Ping, Peng Sheng-Lin, Li Jian-Ping, Duan Ji-An, Hu You-Wang. Formation of all carbon heterojunction: through the docking of carbon nanotubes. Acta Physica Sinica, 2013, 62(10): 106101. doi: 10.7498/aps.62.106101
[11]	Hu Hui-Fang, Wang Zhi-Yong, Chen Nan-Ting, Xie Neng, Lin Bing-Bing, Zhang Li-Juan. Effects of nitrogen in Stone-Wales defect on the electronic structure and optical property of single-wall carbon nanotube. Acta Physica Sinica, 2011, 60(7): 077209. doi: 10.7498/aps.60.077209
[12]	Wang Zhi-Yong, Hu Hui-Fang, Gu Lin, Wang Wei, Jia Jin-Feng. Electronic and optical properties of zigzag graphene nanoribbon with Stone-Wales defect. Acta Physica Sinica, 2011, 60(1): 017102. doi: 10.7498/aps.60.017102
[13]	Chen Kai-Guo, Zhu Wen-Jun, Ma Wen, Deng Xiao-Liang, He Hong-Liang, Jing Fu-Qian. Propagation of shockwave in nanocrystalline copper: Molecular dynamics simulation. Acta Physica Sinica, 2010, 59(2): 1225-1232. doi: 10.7498/aps.59.1225
[14]	Chen Min, Hou Qing. Influence of defects on the coalescence of helium in titanium: An atomistic simulation. Acta Physica Sinica, 2010, 59(2): 1185-1189. doi: 10.7498/aps.59.1185
[15]	Wang Lei, Zhang Zhong-Qiang, Zhang Hong-Wu. Electrowetting in double-walled carbon nanotubes: molecular dynamics simulations. Acta Physica Sinica, 2008, 57(11): 7069-7077. doi: 10.7498/aps.57.7069
[16]	Zhou Guo-Rong, Gao Qiu-Ming. Freezing of Ni nanowires investigated by molecular dynamics simulation. Acta Physica Sinica, 2007, 56(3): 1499-1505. doi: 10.7498/aps.56.1499
[17]	Zhou Zong-Rong, Wang Yu, Xia Yuan-Ming. Molecular dynamics study of deformation mechanism of γ-TiAl intermetallics. Acta Physica Sinica, 2007, 56(3): 1526-1531. doi: 10.7498/aps.56.1526
[18]	Yang Quan-Wen, Zhu Ru-Zeng. Freezing of Cu nanoclusters studied by molecular dynamics simulation. Acta Physica Sinica, 2005, 54(9): 4245-4250. doi: 10.7498/aps.54.4245
[19]	Liang Hai-Ge, Wang Xiu-Xi, Wu Heng-An, Wang Yu and. . Acta Physica Sinica, 2002, 51(10): 2308-2314. doi: 10.7498/aps.51.2308
[20]	Wu Heng-An, Ni Xiang-Gui, Wang Yu, Wang Xiu-Xi. . Acta Physica Sinica, 2002, 51(7): 1412-1415. doi: 10.7498/aps.51.1412

Catalog

Vol. 59, Issue 4 - 2010-02-20

Metrics

Abstract views: 8267
PDF Downloads: 1455
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板