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Atomistic Modeling of Elasticity and Fracture of a (10,10) Single Wall Carbon Nanotube

Published online by Cambridge University Press:  01 February 2011

Ryan King  and
Markus J Buehler
Ryan King
Affiliation:
rking@MIT.EDU, Massachusetts Institute of Technology, Department of Mechanical Engineering, 77 Mass. Ave, Cambridge, 02139, United States
Markus J Buehler
Affiliation:
mbuehler@MIT.EDU, Massachusetts Institute of Technology, Department of Civil and Environmental Engineering, 77 Mass. Ave, Room 1-272, Cambridge, MA, 02139, United States
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Abstract

We use the ReaxFF reactive force field to model extreme tensile deformation of a (10,10) armchair carbon nanotube. The ReaxFF force field has been developed based on DFT quantum mechanical calculations without any empirical parameters (Duin et al., 2001). We report an analysis of the stress-strain relationship for the elastic and plastic regime, including a description of the microscopic fracture mechanisms. We find Young's modulus to be around 1 TPa, close to experimental values. Our modeling yields a fracture tensile strain of approximately 30%, with a maximum tensile stress of approximately 300 GPa. Fracture of the CNT originates from formation of 5-7 Stone-Wales-like defects, leading to formation of micro-cracks.

Keywords

Cnanostructurefracture
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 924: Symposium Z – Mechanics of Nanoscale Materials and Devices , 2006 , 0924-Z05-02
Copyright
Copyright © Materials Research Society 2006

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References

1. Iijima, S., Helical Microtubules Of Graphitic Carbon. Nature, 1991. 354(6348): p. 56–58.Google Scholar
2. Moulton, S.E., Minett, A.I., and Wallace, G.G., Carbon nanotube based electronic and electrochemical sensors. Sensor Letters, 2005. 3(3): p. 183–193.Google Scholar
3. Modi, A., et al., Miniaturized gas ionization sensors using carbon nanotubes. Nature, 2003. 424(6945): p. 171–174.Google Scholar
4. Sazonova, V., et al., A tunable carbon nanotube electromechanical oscillator. Nature, 2004. 431(7006): p. 284–287.Google Scholar
5. Jiang, H., et al., Intrinsic energy loss mechanisms in a cantilevered carbon nanotube beam oscillator. Physical Review Letters, 2004. 93(18).Google Scholar
6. Huang, J.Y., et al., Superplastic carbon nanotubes - Conditions have been discovered that allow extensive deformation of rigid single-walled nanotubes. Nature, 2006. 439(7074): p. 281–281.Google Scholar
7. Zhang, W.D., Yang, F., and Gu, P.Y., Carbon nanotubes grow to pillars. Nanotechnology, 2005. 16(10): p. 2442–2445.Google Scholar
8. Gao, H., et al., Spontaneous Insertion of DNA Oligonucleotides into Carbon Nanotubes. Nano Letters, 2003. 3: p. 471–473.Google Scholar
9. Guo, X., Wang, J.B., and Zhang, H.W., Mechanical properties of single-walled carbon nanotubes based on higher order Cauchy-Born rule. International Journal Of Solids And Structures, 2006. 43(5): p. 1276–1290.Google Scholar
10. Lu, H. and Zhang, L., Analysis of localized failure of single-wall carbon nanotubes. Computational Materials Science, 2006. 35(4): p. 432–441.Google Scholar
11. Shi, D.L., et al., Multiscale analysis of fracture of carbon nanotubes embedded in composites. International Journal Of Fracture, 2005. 134(3-4): p. 369–386.Google Scholar
12. Li, C.Y., Ruoff, R.S., and Chou, T.W., Modeling of carbon nanotube clamping in tensile tests. Composites Science And Technology, 2005. 65(15–16): p. 2407–2415.Google Scholar
13. Buehler, M.J., Mesoscale modeling of mechanics of carbon nanotubes: Self-assembly, self-folding and fracture. J. Mater. Res., Under submission.Google Scholar
14. Sears, A. and Batra, R.C., Macroscopic properties of carbon nanotubes from molecularmechanics simulations. Physical Review B, 2004. 69(23).Google Scholar
15. Zou, J., et al., Self-assembly of single-walled carbon nanotubes into multiwalled carbon nanotubes in water: Molecular dynamics simulations. Nano Letters, 2006. 6(3): p. 430–434.Google Scholar
16. Yakobson, B.I., Brabec, C.J., and Bernholc, J., Nanomechanics of carbon tubes: Instabilities beyond linear response. Phys. Rev. Lett., 1996. 76(14): p. 2511–2514.Google Scholar
17. Dereli, G. and Ozdogan, C., Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain. Physical Review B, 2003. 67(3).Google Scholar
18. Arroyo, M. and Belytschko, T., Continuum mechanics modeling and simulation of carbon nanotubes. Meccanica, 2005. 40(4-6): p. 455–469.Google Scholar
19. Jiang, H., Huang, Y., and Hwang, K.C., A finite-temperature continuum theory based on interatomic potentials. Journal Of Engineering Materials And Technology-Transactions of The Asme, 2005. 127(4): p. 408–416.Google Scholar
20. Zhang, P., et al., Fracture nucleation in single-wall carbon nanotubes under tension: A continuum analysis incorporating interatomic potentials. Journal Of Applied Mechanics-Transactions Of The Asme, 2002. 69(4): p. 454–458.Google Scholar
21. Yeak, S.H., Ng, T.Y., and Liew, K.M., Multiscale modeling of carbon nanotubes under axial tension and compression. Physical Review B, 2005. 72(16).Google Scholar
22. Lu, Q. and Bhattacharya, B., Effect of randomly occurring Stone-Wales defects on mechanical properties of carbon nanotubes using atomistic simulation. Nanotechnology, 2005. 16(4): p. 555–566.Google Scholar
23. Pugno, N.M. and Ruoff, R.S., Quantized fracture mechanics. Philosophical Magazine, 2004. 84(27): p. 2829–2845.Google Scholar
24. Marques, M.A.L., et al., On the breaking of carbon nanotubes under tension. Nano Letters, 2004. 4(5): p. 811–815.Google Scholar
25. Zhou, L.G. and Shi, S.Q., Molecular dynamic simulations on tensile mechanical properties of single-walled carbon nanotubes with and without hydrogen storage. Computational Materials Science, 2002. 23(1-4): p. 166–174.Google Scholar
26. Duin, A.C.T.v., et al., ReaxFF: A Reactive Force Field for Hydrocarbons. J. Phys. Chem. A, 2001. 105: p. 9396–9409.Google Scholar
27. Nielson, K.D., et al., Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes. J. Phys. Chem. A., 2005. 109: p. 49.Google Scholar
28. Ding, F., Theoretical study of the stability of defects in single-walled carbon nanotubes as a function of their distance from the nanotube end. Physical Review B, 2005. 72(24).Google Scholar
29. Yang, H.T., et al., Oscillations of local density of states in defective carbon nanotubes. Physical Review B, 2005. 71(8).Google Scholar
30. Humphrey, W., Dalke, A., and Schulten, K., VMD: Visual molecular dynamics. Journal Of Molecular Graphics, 1996. 14(1): p. 33.Google Scholar