Total views : 304

Pristine Study of Axial Tensile Strain Energy Curve for Single-Walled Carbon Nanotube using Molecular Dynamics Simulation


  • Department of Mathematical Sciences, Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai, Johor, Malaysia
  • Center for Sustainable Nanomaterials, IbnuSina Institute for Fundamental and Industrial Research, Universiti Teknologi Malaysia, 81310 Skudai, Johor, Malaysia


Although the discovery of carbon nanotube was dated back in 1952 by Radushkevich and Lukyanovich, it has attracted attention of the industrial and scientific communities only when Iijima succeeded in synthesizing the first Multi-Walled Carbon Nanotubes (MWCNTs) in 1991. The unique properties of carbon nanotubes, in particular mechanical, have sparked designing, fabrication and commercialization of robust carbon nanotube based materials. The robustness of any material, i.e., the mechanical properties, is in factgreatly affected by the presence of defects. In this paper, one of the mechanical properties for the zigzag type Single Walled Carbon Nanotubes (SWCNTs) is studied. The strain energy curve under axial tensile loads is determined by using the Molecular Dynamics (MD) simulation. The interaction force between atoms is modeled by using the second-generation of Reactive Empirical Bond-Order (REBO) potential coupled with the Lennard-Jones potential. The validation with Young’s modulus is presented and discussed. The effect of the size of the tube diameter of SWCNT on the strain energy curve is also discussed.


Axial Tensile Strain, Molecular Dynamics, Strain Energy, Young’s Modulus, Zigzag Type Carbon Nanotubes.

Full Text:

 |  (PDF views: 222)


  • Monthioux M, Kuznetsov VL. Who should be given the credit for the discovery of carbon nanotubes? Carbon. 2006 Aug; 44(9):1621–3.
  • Terrones M. Science and technology of the 21st century: Synthesis, properties, and applications of carbon nanotubes. Annu Rev Mater Res. 2003 Aug; 33:419–501.
  • Iijima S. Helical microtubules of graphitic carbon. Nature. 1991 Nov; 354:56–8.
  • Iijima S, Ichihashi T. Single-shell carbon nanotubes of 1-nm diameter. Nature. 1993 June; 363:603–5.
  • Bethune DS, Kiang CH, Devries MS, Gorman G, Savoy R, Vazquez J, Beyers R. Cobalt-catalysed growth of carbon nanotubes with single-atomic-layer walls. Nature. 1993 Jun; 363:605–7.
  • Kiang CH, Goddard III WA, Beyers R, Bethune DS. Carbon nanotubes with single-layer walls. Carbon. 1995 Feb; 33(7):903–14.
  • Iijima S. Carbon nanotubes: Past, present, and future. Physica B. 2002 Oct; 323:1–5.
  • Zhou X, Zhou JJ, Ou-Yang ZC. The strain energy and Young’s modulus of single-wall carbon nanotubes calculated from the electronic energy-band theory. Phys Rev B. 2000 Nov; 62:13692–6.
  • Srivastava D, Wei CY, Cho KJ. Nanomechanics of carbon nanotubes and composites. Appl Mech Rev. 2003 Mar; 56(2):215–30.
  • De Volder MFL, Tawfick SH, Baughman RH, John Hart A. Carbon nanotubes: Present and future commercial applications. Science. 2013 Feb; 339:535–9.
  • Liew KM, He XQ, Wong CH. On the study of elastic and plastic properties of multi-walled carbon nanotubes under axial tension using molecular dynamics simulation. Acta Mater. 2004 May; 52:2521–7.
  • Rubaiyat SNH, Chowdhury SC. Study of pristine carbon nanotube under tensile and compressive loads using molecular dynamics simulation. Journal of Mechanical Engineering. 2009 Dec; 40(2):72–8.
  • Dresselhaus MS, Dresselhaus G, Saito R. Physics of carbon nanotubes. Carbon. 1995; 33(7):883–91.
  • Humphrey W, Dalke A, Schulten K. VMD– Visual Molecular Dynamics. J Molec Graphics. 1996; 14(1):33–8.
  • Gear CW. Numerical initial value problem in ordinary differential equations. NJ, USA: Prentice-Hall PTR; 1997.
  • Brenner DW, Shenderova OA, Harrison JA, Stuart SJ, Ni B, Sinnott SB. A second-generation Reactive Empirical Bond Order (REBO) potential energy expression for hydrocarbons. J Phys – Condens Mat. 2002 Jan; 14:783–802.
  • Jones JE. On the determination of molecular fields. I. From the variation of the viscosity of a gas with temperature. P. R Soc Lond A-Conta. 1924 Oct; 106(738):441–62.
  • Israelachvili JN. Intermolecular and surface forces. 3rd ed. San Diego: Academic Press; 2011.
  • Bao WX, Zhu CC, Cui WZ. Simulation of Young’s modulus of single-walled carbon nanotubes by molecular dynamics. Physica B. 2004 Oct; 352:156–63.
  • Tibbetts GG. Why are carbon filaments tubular? J Cryst Growth. 1984; 66:632–8.


  • There are currently no refbacks.

Creative Commons License
This work is licensed under a Creative Commons Attribution 3.0 License.