Abstract
The collective dynamic behavior of carbon atoms of a (17, 0) zigzag single wall carbon nanotube is investigated under tensile strains by molecular dynamics (MD) simulations. The “slip vector” parameter is used to study the collective motion of a group of atoms and the deformation behavior in three different directions (axial, radial, and tangential) of a (17, 0) carbon nanotube. The variations of radial slip vectors indicate almost all carbon atoms of the (17, 0) carbon nanotube will stay on the cylindrical surface before the yielding of the single wall carbon nanotube (SWNT). Furthermore, the tangential vectors show kinking deformation for the (17, 0) zigzag tube only rarely appears when the crack occurs. Non-symmetrical deformation around a carbon atom along the axial direction also can be found. The variations in the slip vector values of each atom display a symmetrical crack along the horizontal direction and normal to the tube axis. Chain-like structures with 3–4 atoms can be observed, with the number of chain-like structures decreasing before the breakage of the SWNT. The mechanical properties and dynamic behavior of a (17, 0) zigzag SWNT under tensile strain are also compared with that of a (10, 10) armchair tube in our previous study (Weng et al. 2009).
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References
Agrait N, Untiedt C, Rubio-Bollinger G, Vieira S (2002) Onset of energy dissipation in ballistic atomic wires. Phys Rev Lett 88:216803. doi:10.1103/PhysRevLett.88.216803
Belytschko T, Xiao SP, Schatz GC, Ruoff RS (2002) Atomistic simulations of nanotube fracture. Phys Rev B 65:235430. doi:10.1103/PhysRevB.65.235430
Brenner DW, Shenderova OA, Harrison JA, Stuart SJ, Ni B, Sinnott SB (2002) A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. J Phys Condens Matter 14:783–802. doi:10.1088/0953-8984/14/4/312
Coluci VR, Pugno NM, Dantas SO, Galvao DS, Jorio A (2007) Atomistic simulations of the mechanical properties of ‘super’ carbon nanotubes. Nanotechnology 18:335702. doi:10.1088/0957-4484/18/33/335702
Cronin SB, Swan AK, Unlu MS, Goldberg BB, Dresselhaus MS, Tinkham M (2004) Measuring the uniaxial strain of individual single-wall carbon nanotubes: resonance Raman spectra of atomic-force-microscope modified single-wall nanotubes. Phys Rev Lett 93:167401. doi:10.1103/PhysRevLett.93.167401
Cronin SB, Swan AK, Unlu MS, Goldberg BB, Dresselhaus MS, Tinkham M (2005) Resonant Raman spectroscopy of individual metallic and semiconducting single-wall carbon nanotubes under uniaxial strain. Phys Rev B 72:035425. doi:10.1103/PhysRevB.72.035425
Han J (1998) Exploring carbon nanotubes for nanoscale devices. In Book of abstracts, 215th ACS National Meeting, Dallas
Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A 31:1695–1697. doi:10.1103/PhysRevA.31.1695
Huang W, Leys MJ, Green M, Yates JT, Odom JV (1997) Influence of noise on adult age differences in dot numerosity and orientation discrimination thresholds. Invest Ophthalmol Vis Sci 38:S67
Iijima S (1991) Helical microtubules of graphitic carbon. Nature 354:56–58. doi:10.1038/354056a0
Iijima S, Brabec C, Maiti A, Bernholc J (1996) Structural flexibility of carbon nanotubes. J Chem Phys 104:2089–2092. doi:10.1063/1.470966
Jeong BW, Lim JK, Sinnott SB (2007) Tensile mechanical behavior of hollow and filled carbon nanotubes under tension or combined tension-torsion. Appl Phys Lett 90:023102. doi:10.1063/1.2430490
Ju SP, Weng MH, Sun SJ, Lin JS, Lee WJ (2007) Dynamic behaviour of multi-shell 14-7-1 gold nanowire under different axial tensile strains. Nanotechnology 18:205706. doi:10.1088/0957-4484/18/20/205706
Kittel C (2005) Introduction to solid state physics, 8th edn. Wiley, New York, p 90
Kong J, Yenilmez E, Tombler TW, Kim W, Dai HJ, Laughlin RB, Liu L, Jayanthi CS, Wu SY (2001) Quantum interference and ballistic transmission in nanotube electron waveguides. Phys Rev Lett 87:106801. doi:10.1103/PhysRevLett.87.106801
Lee WJ, Ju SP, Sun SJ, Weng MH (2006) Dynamical behaviour of 7–1 gold nanowire under different axial tensile strains. Nanotechnology 17:3253–3258. doi:10.1088/0957-4484/17/13/029
Liu P, Zhang YW, Lee HP, Lu C (2004) Atomistic simulations of uniaxial tensile behaviors of single-walled carbon nanotubes. Mol Simul 30:543–547. doi:10.1080/08927020410001704-951
Lu JP (1997) Elastic properties of carbon nanotubes and nanoropes. Phys Rev Lett 79:1297–1300. doi:10.1103/PhysRevLett.79.1297
Mylvaganam K, Zhang LC (2004) Important issues in a molecular dynamics simulation for characterising the mechanical properties of carbon nanotubes. Carbon 42:2025–2032. doi:10.1016/j.carbon.2004.04.004
Natsuki T, Endo M (2004) Stress simulation of carbon nanotubes in tension and compression. Carbon 42:2147–2151. doi:10.1016/j.carbon.2004.04.022
Natsuki T, Hayashi T, Endo M (2006) Mechanical properties of single- and double-walled carbon nanotubes under hydrostatic pressure. Appl Phys A Mater Sci Process 83:13–17. doi:10.1007/s00339-005-3462-3
Nose S (1984) A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 81:511–519. doi:10.1063/1.447334
Ogata S, Shibutani Y (2003) Ideal tensile strength and band gap of single-walled carbon nanotubes. Phys Rev B 68:165409. doi:10.1103/PhysRevB.68.165409
Ozaki T, Iwasa Y, Mitani T (2000) Stiffness of single-walled carbon nanotubes under large strain. Phys Rev Lett 84:1712–1715. doi:10.1103/PhysRevLett.84.1712
Salvetat JP, Bonard JM, Thomson NH, Kulik AJ, Forro L, Benoit W, Zuppiroli L (1999) Mechanical properties of carbon nanotubes. Appl Phys A Mater Sci Process 69:255–260. doi:10.1007/s003390050999
Song J, Jiang H, Shi DL, Feng XQ, Huang Y, Yu MF, Hwang KC (2006) Stone-wales transformation: precursor of fracture in carbon nanotubes. Int J Mech Sci 48:1464–1470. doi:10.1016/j.ijmecsci.2006.03.019
Srolovitz D, Maeda K, Vitek V, Egami T (1981) Structural defects in amorphous solids. Statistical analysis of a computer model. Philos Mag A 44:847–866. doi:10.1080/01418618108239553
Su M, Zheng B, Liu J (2000) A scalable CVD method for the synthesis of single-walled carbon nanotubes with high catalyst productivity. Chem Phys Lett 322:321–326. doi:10.1016/s0009-2614(00)00422-X
Thess A, Lee R, Nikolaev P, Dai H, Petit P, Robert J, Robert J, Cu X, Lee YH, Kim SG, Rinzler AG, Colbert TD, Scuseria GE, Tománek D, Fischer JE, Smalley RE (1996) Crystalline ropes of metallic carbon nanotubes. Science 273:483–487. doi:10.1126/science.273.5274.483
Tserpes KI, Papanikos P (2007) The effect of stone–wales defect on the tensile behavior and fracture of single-walled carbon nanotubes. Compos Struct 79:581–589. doi:10.1016/j.compstruct.2006.02.020
Vlack LHV (1989) Elements of materials science and engineering. Addison-Wesley, New York, p 262
Wang N, Tang ZK, Li GD, Chen JS (2000) Materials science: single-walled 4 Å carbon nanotube arrays. Nature 408:50. doi:10.1038/35040702
Weng MH, Ju SP, Wu WS (2009) The collective motion of carbon atoms in a (10, 10) single wall carbon nanotube under axial tensile strain. J Appl Phys 106:063504. doi:10.1063/1.3181056
Wildoer JWG, Venema LC, Rinzler AG, Smalley RE, Dekker C (1998) Electronic structure of atomically resolved carbon nanotubes. Nature 391:59–62. doi:10.1038/34139
Yakobson BI, Brabec CJ, Bernholc J (1996) Nanomechanics of carbon tubes: instabilities beyond linear response. Phys Rev Lett 76:2511–2514. doi:10.1103/PhysRevLett.76.2511
Yang L, Han J (2000) Electronic structure of deformed carbon nanotubes. Phys Rev Lett 85:154–157. doi:10.1103/PhysRevLett.85.154
Yao Z, Kane CL, Dekker C (2000) High-field electrical transport in single-wall carbon nanotubes. Phys Rev Lett 84:2941–2944. doi:10.1103/PhysRevLett.84.2941
Yeak SH, Ng TY, Liew KM (2005) Multiscale modeling of carbon nanotubes under axial tension and compression. Phys Rev B 72:165401. doi:10.1103/PhysRevB.72.165401
Zhang CL, Shen HS (2007) Self-healing in defective carbon nanotubes: a molecular dynamics study. J Phys Condens Matter 19:386212. doi:10.1088/0953-8984/19/38/386212
Zimmerman JA, Kelchner CL, Klein PA, Hamilton JC, Foiles SM (2001) Surface step effects on nanoindentation. Phys Rev Lett 87:165507. doi:10.1103/PhysRevLett.87.165507
Acknowledgments
The authors would like to thank the National Science Council of the Republic of China for supporting this study, under Grant Number NSC98-2221-E-110-022-MY3.
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Ju, SP., Weng, MH. & Wu, WS. MD investigation of the collective carbon atom behavior of a (17, 0) zigzag single wall carbon nanotube under axial tensile strain. J Nanopart Res 12, 2979–2987 (2010). https://doi.org/10.1007/s11051-010-9888-3
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DOI: https://doi.org/10.1007/s11051-010-9888-3