Hostname: page-component-cd9895bd7-fscjk Total loading time: 0 Render date: 2024-12-27T06:30:52.319Z Has data issue: false hasContentIssue false
  • English
  • Français

Characterizing the Mechanical Properties of Graphene and Single Walled Carbon Nanotubes

Published online by Cambridge University Press:  07 December 2011

S.-H. Tzeng  and
J.-L. Tsai
S.-H. Tzeng
Affiliation:
Department of Mechanical Engineering, National Chiao Tung University, Hsinchu, Taiwan 30010, R.O.C.
J.-L. Tsai*
Affiliation:
Department of Mechanical Engineering, National Chiao Tung University, Hsinchu, Taiwan 30010, R.O.C.
*
**Professor, corresponding author
Get access

Abstract

In this study, the mechanical properties of graphene and single walled carbon nanotubes (SWCNTs) were investigated based on molecular dynamics (MD) simulation. During the characterization of the mechanical properties, the atomistic interactions of the carbon atoms were described using the bonded and non-bonded energies. The bonded energy consists of four different interactions: Bond stretching, bond angle bending, dihedral angle torsion, and inversion. On the other hand, the non-bonded interaction between the carbon atoms within the cut-off ranges was regarded as the van der Waals (vdW) force. The effect of vdW force on the mechanical properties of graphene and SWCNTs would be mainly of concern. Simulation results indicated that the Young's modulus of the graphene with vdW force included is 15% higher than that without considering any vdW interaction. The same tendency also was observed in the armchair and zig-zag SWCNTs. Furthermore, it was revealed that the increment of moduli caused by the vdW force could be primarily attributed to the 1-4 vdW interaction. The influence of the vdW interactions on the mechanical properties of graphene and SWCNTs was then elucidated using the parallel spring concept.

Keywords

Graphene sheetSWCNTsVan der Waals interactionMechanical propertiesMolecular dynamics simulation
Type
Articles
Information
Journal of Mechanics , Volume 27 , Issue 4 , December 2011 , pp. 461 - 467
Copyright
Copyright © The Society of Theoretical and Applied Mechanics, R.O.C. 2011

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1.Lau, K. T., Gu, C. and Hui, D., “A Critical Review on Nanotube and Nanotube/Nanoclay Related Polymer Composite Materials,” Composites Part B Engineering, 37, pp. 425–436 (2006).Google Scholar
2.Thostenson, E. T., Li, C. and Chou, T. W., “Nanocomposites in Context,” Composites Science and Technology, 65, pp. 491–516 (2005).CrossRefGoogle Scholar
3.Fukushima, H. and Drzal, L. T., “Graphite Nanoplatelets as Reinforcements for Polymers: Structural and Electrical Properties,” The 17th Technical Conference American Society for Composites, Purdue University, U.S.A. (2002).Google Scholar
4.Bao, W. X., Zhu, C. C. and Cui, W. Z., “Simulation of Young's Modulus of Single-Walled Carbon Nanotubes by Molecular Dynamics,” Physica B, 352, pp. 156–163 (2004).Google Scholar
5.Zhang, C. L. and Shen, H. S., “Temperature-Dependent Elastic Properties of Single-walled Carbon Nanotubes: Prediction from Molecular Dynamics Simulation,” Applied Physics Letters, 89, p. 081904 (2006).Google Scholar
6.Agrawal, P. M., Sudalayandi, B. S., Raff, L. M. and Komanduri, R., “A Comparison of Different Methods of Young's Modulus Determination for Single-Wall Carbon Nanotubes (SWCNT) Using Molecular Dynamics (MD) Simulations,” Computation Materials Science, 38, pp. 271–281 (2006).CrossRefGoogle Scholar
7.Tsai, J. L. and Tu, J. F., “Characterizing Mechanical Properties of Graphite Using Molecular Dynamics Simulation,” Materials and Design 31, pp. 194–199 (2010).CrossRefGoogle Scholar
8.Cho, J., Luo, J. J. and Daniel, I. M., “Mechanical Characterization of Graphite/Epoxy Nanocompo-sites by Multi-Scale Analysis,” Composites Science and Technology, 67, pp. 2399–2407 (2007).Google Scholar
9.Scarpa, F., Adhikari, S. and Phani, A. S., “Effective Elastic Mechanical Properties of Single Layer Graphene Sheets,” Nanotechnology, 20, p. 065709 (2009).Google Scholar
10.Li, C. and Chou, T. W., “A Structural Mechanics Approach for The Analysis of Carbon Nanotubes,” International Journal of Solids and Structures, 40, pp. 2487–2499 (2003).CrossRefGoogle Scholar
11.Tserpes, K. I. and Papanikos, P., “Finite Element Modeling of Single-Walled Carbon Nanotubes,” Composites Part B Engineering, 36, pp. 468–477 (2005).CrossRefGoogle Scholar
12.Natsuki, T., Tantrakarn, K. and Endo, M., “Prediction of Elastic Properties for Single-walled Carbon Nanotubes,” Carbon, 42, pp. 39–45 (2004).CrossRefGoogle Scholar
13.Xiao, J. R., Gama, B. A. and Gillespie, J. W. Jr., “An Analytical Molecular Structural Mechanics Model for the Mechanical Properties of Carbon Nanotube,” International Journal of Solids and Structures, 42, pp. 3075–3092 (2005).CrossRefGoogle Scholar
14.Jin, C., Lan, H., Peng, L., Suenaga, K. and Iijima, S., “Deriving Carbon Atomic Chains from Graphene,” Physical Review Letters, 102, p. 205501 (2009).CrossRefGoogle ScholarPubMed
15.Hernández, E., Goze, C., Bernier, P. and Rubio, A., “Elastic Properties of C and BxCyNz Composite Nanotubes,” Physical Review Letters, 80, pp. 4502–4505 (1998).CrossRefGoogle Scholar
16.Cai, J., Bie, R. F., Tan, X. M. and Lu, C., “Application of the Tight-Binding Method to the Elastic Modulus of C60 and Carbon Nanotube,” Physica B, 344, pp. 99–102 (2004).CrossRefGoogle Scholar
17.Molina, J. M., Savinsky, S. S. and Khokhriakov, N. V., “A Tight-Binding Model for Calculations of Structures and Properties of Graphitic Nanotubes,” Journal of Chemical Physics, 104, pp. 4652–4656 (1996).CrossRefGoogle Scholar
18.Sammalkorpi, M., Krasheninnikov, A., Kuronen, A., Nordlund, K. and Kaski, K., “Mechanical Properties of Carbon Nanotubes with Vacancies and Related Defects,” Physical Review B, 70, p. 245416 (2004).Google Scholar
19.Reddy, C. D., Rajendran, S. and Liew, K. M., “Equilibrium Configuration and Continuum Elastic Properties of Finite Sized Graphene,” Nanotechnology, 17, pp. 864–870 (2006).CrossRefGoogle Scholar
20.Nardelli, M. B., Yakobson, B. I. and Bernholc, J., “Brittle and Ductile Behavior in Carbon Nanotubes,” Physical Review Letters, 81, pp. 4656–4659 (1998).CrossRefGoogle Scholar
21.Jeng, Y. R., Tsai, P. C., Huang, G. Z. and Chang, I. L., “An Investigation into the Mechanical Behavior of Single-Walled Carbon Nanotubes Under Uniaxial Tension Using Molecular Statics and Molecular Dynamics Simulations,” Computation Materials & Continua, 348, pp. 1–17 (2009).Google Scholar
22.Jin, Y. and Yuan, F. G., “Simulation of Elastic Properties of Single-Walled Carbon Nanotubes,” Composites Science and Technology, 63, pp. 1507–1515 (2003).Google Scholar
23.Rappe, A. K. and Casewit, C. J., Molecular Mechanics Across Chemistry, Sausalito California: University Science Books (1997).Google Scholar
24.Chen, W. H., Cheng, H. C. and Hsu, Y. C., “Mechanical Properties of Carbon Nanotubes Using Molecular Dynamics Simulations with the Inlayer Van Der Waals Interactions,” Computer Modeling in Engineering and Sciences, 20, pp. 123–145 (2007).Google Scholar
25.Burkert, U. and Allinger, N. L., Molecular Mechanics, American Chemical Society (1982).Google Scholar
26.Smith, W. and Forester, T. R., “The DL_POLY User Manual,” version 2.13, Daresbury Laboratory, (2001).Google Scholar
27.Cornell, W. D., Cieplak, P., Bayly, C. I., Gould, I. R., Merz, K. M. Jr., Ferguson, D. M., Spellmeyer, D. C., Fox, T., Caldwell, J. W. and Kollman, P. A., “A Second Generation Force Field for The Simulation of Proteins, Nucleic Acids, and Organic Molecules,” Journal of the American Chemical Society, 117, pp. 5179–5197 (1995).CrossRefGoogle Scholar
28.Battezzatti, L., Pisani, C. and Ricca, F., “Equilibrium Conformation and Surface Motion of Hydrocarbon Molecules Physisorbed on Graphit,” Journal of the Chemical Society, 71, pp. 1629–1639 (1975).Google Scholar
29.Mayo, S. L., Olafson, B. D. and Goddard, W. A. III, “Dreiding: A Generic Force Field for Molecular Simulations,” Journal of Physical Chemistry, 94, pp. 8897–8909 (1990).CrossRefGoogle Scholar
30.Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A. and Haak, J. R., “Molecular Dynamics with Coupling to an External Bath,” Journal of Chemical Physics, 81, pp. 3684–3690 (1984).Google Scholar
31.Allen, M. P. and Tildesley, D. J., Computer Simulation of Liquids, Oxford, Clarendon Press (1987).Google Scholar
32.Melchionna, S., Ciccotti, G. and Holian, B. L., “Hoover NPT Dynamics for Systems Varying in Shape and Size,” Molecular Physics, 78, pp. 533–544 (1993).CrossRefGoogle Scholar
33.Salvetat, J. P., Bonard, J. M., Thomson, N. H., Kulik, A. J., Forrö, L., Benoit, W. and Zuppiroli, L., “Mechanical Properties of Carbon Nanotubes,” Applied Physics A, 69, pp. 255–260 (1999).CrossRefGoogle Scholar
34.Yu, M. F., Files, B. S., Arepalli, S. and Ruoff, R. S., “Tensile Loading of Ropes of Single Wall Carbon Nanotubes and Their Mechanical Properties,” Physical Review Letters, 84, pp. 5552–5555 (2000).CrossRefGoogle ScholarPubMed