This paper presents the simulation of axial compression of single-walled carbon nanotubes (CNTs) filled with copper atoms. The effect of the filled atoms’ position on buckling behavior of perfect CNTs and defective CNTs is studied. It has been shown that the position of filled atoms has no effect on the buckling strain of perfect CNTs, but affects the buckling position. For CNTs with single atomic defect, the relative position of defect and filled atoms significantly affect the buckling behavior of CNTs.
CHEN Hao1, SHI Dong-li1,2
. Buckling Behavior of Carbon Nanotubes Filled Atoms[J]. Journal of Shanghai University, 2014
, 20(3)
: 362
-367
.
DOI: 10.3969/j.issn.1007-2861.2013.07.014
[1] Harris P J F. Carbon nanotubes and related structures [M]. Cambridge: Cambridge University Press, 2002.
[2] Pederson M R, Broughton J Q. Nanocapillarity in fullerene tubules [J]. Phys Rev Lett, 1992, 69(18): 2689-2692.
[3] Ni B, Sinnott S B, Mikulski P T, et al. Compression of carbon nanotube filled with C60, CH4, or Ne: prediction from molecular dynamics simulations [J]. Phys Rev Lett, 2002, 88(20):
205505.
[4] Wang L, Zhang H W, Zhang Z Q, et al. Buckling behaviors of single-walled carbon filled with metal atoms [J]. Appl Phys Lett, 2007, 91(5): 051122.
[5] Wang Q. Torsional instability of carbon nanotubes encapsulating C60 fullerenes [J]. Carbon, 2009, 47(2): 507-512.
[6] Wang Q, Liew K M, Varadan V K. Molecular dynamics simulations of the torsional instability of carbon nanotubes filled with hydrogen or silicon atoms [J]. Appl Phys Lett, 2008, 92(4):
043120.
[7] 郭树恒. 填充金纳米线的单壁碳纳米管力学性能的研究[D]. 上海: 复旦大学, 2010.
[8] Stuart S J, Tutein A B, Harrison J A. A reactive potential for hydrocarbons with intermolecular interactions [J]. Journal of Chemical Physics, 2000, 112(14): 6472-6486.
[9] Brenner D W, Shenderova O A, Harrison J A, et al. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons [J]. J Physics: Condensed Matter, 2002, 14(4): 783-802.
[10] Baskes M I. Many-body effects in fcc metals: a Lennard-Jones embedded-atom potential [J]. Phys Rev Lett, 1999, 83(13): 2592-2595.
[11] Daw M S, Baskes M I. Semiempirical quantum mechanical calculation of hydrogen embrittlement in metals [J]. Phys Rev Lett, 1983, 50: 1285-1288.
[12] Daw M S, Baskes M I. Embedded-atom method: derivation and application to impurities, surfaces, and other defects in materials [J]. Phys Rev B, 1984, 29(12): 6443-6453.
[13] Xin H, Han Q, Yao X. Buckling of defective single-walled and double-walled carbon nanotubes under axial compression by molecular dynamics simulation [J]. Composites Science and Technology, 2008, 68(7/8): 1809-1814.
[14] Kulathunga D D T K, Ang K K, Reddy J N. Molecular dynamics analysis on buckling of defective carbon nanotubes [J]. J Physics Condensed Matter, 2010, 22(34): 345301.
[15] Parvaneh V, Shariati M, Sabeti A M M. Investigation of vacancy defects effects on the buckling behavior of SWCNTs via a structural mechanics approach [J]. European Journal of
Mechanics A: Solids, 2009, 28(6): 1072-1078.