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Study of the Nanomechanics of CNTs under Tension by Molecular Dynamics Simulation Using Different Potentials

DOI: 10.1155/2014/606017

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Abstract:

At four different strain rates, the tensile stress strain relationship of single-walled 12-12 CNT with aspect ratio 9.1 obtained by Rebo potential (Brenner, 1990), Airebo potential (Stuart et al., 2000), and Tersoff potential (Tersoff, 1988) is compared with that of Belytschko et al. (2002) to validate the present model. Five different empirical potentials such as Rebo potential (Brenner, 1990), Rebo potential (Brenner et al., 2002), Inclusion LJ with Rebo potential (Brenner, 1990), Airebo potential (Stuart et al., 2000), and Tersoff potential (Tersoff, 1988) are used to simulate CNT subjected to axial tension differing its geometry at high strain rate. In Rebo potential (Mashreghi and Moshksar, 2010) only bond-order term is used and in Rebo potential (Brenner et al., 2002) torsional term is included with the bond-order term. At high strain rate the obtained stress strain relationships of CNTs subjected to axial tension differing its geometries using five different potentials are compared with the published results and from the comparison of the results, the drawback of the published results and limitations of different potentials are evaluated and the appropriate potential is selected which is the best among all other potentials to study the elastic, elastic-plastic properties of different types of CNTs. The present study will help a new direction to get reliable elastic, elastic-plastic properties of CNTs at different strain rates. Effects of long range Van der Waals interaction and torsion affect the elastic, elastic-plastic properties of CNTs and why these two effects are really needed to consider in bond-order Rebo potential (Brenner, 1990) to get reliable elastic, elastic-plastic properties of CNTs is also discussed. Effects of length-to-diameter ratio, layering of CNTs, and different empirical potentials on the elastic, elastic-plastic properties of CNTs are discussed in graphical and tabular forms with published results as a comparative manner to understand the nanomechanics of CNTs under tension using molecular dynamics simulation. 1. Introduction A variety of new intriguing materials have been discovered and synthesized in the last two decades which have caused phenomenal change in the area of materials science and among them one is the class of carbon compounds referred to fullerene nanotubes. Carbon nanotubes can be made of as rolling up sheets of graphite that are sometimes crapped on each end, with structures that vary depending on the conditions under which they are synthesized. They are single-walled [1, 2] with diameters as small as

References

[1]  S. Lijima and T. Lchihashi, “Single-shell carbon nanotubes of 1-nm diameter,” Nature, vol. 363, no. 6430, pp. 603–605, 1993.
[2]  D. S. Bethune, C. H. Kiang, M. S. De Vries et al., “Cobalt-catalysed growth of carbon nanotubes with single-atomic-layer walls,” Nature, vol. 363, no. 6430, pp. 605–607, 1993.
[3]  S. Iijima, “Helical microtubules of graphitic carbon,” Nature, vol. 354, no. 6348, pp. 56–58, 1991.
[4]  T. W. Ebbesen and P. M. Ajayan, “Large-scale synthesis of carbon nanotubes,” Nature, vol. 358, no. 6383, pp. 220–222, 1992.
[5]  L. Merhari, Hybrid Nanocomposites for Nanotechnology: Electronic, Optical, Magnetic and Biomedical Applications, Springer, New York, NY, USA, 2009.
[6]  O. Breuer and U. Sundararaj, “Big returns from small fibers: a review of polymer/carbon nanotube composites,” Polymer Composites, vol. 25, no. 6, pp. 630–645, 2004.
[7]  B. I. Yakobson, C. J. Brabec, and J. Bernholc, “Nanomechanics of carbon tubes: instabilities beyond linear response,” Physical Review Letters, vol. 76, pp. 2511–2524, 1996.
[8]  A. Garg, J. Han, and S. B. Sinnott, “Interactions of carbon-nanotubule proximal probe tips with diamond and graphene,” Physical Review Letters, vol. 81, no. 11, pp. 2260–2263, 1998.
[9]  B. I. Yakobson, M. P. Campbell, C. J. Brabec, and J. Bernholc, “High strain rate fracture and C-chain unraveling in carbon nanotubes,” Computational Materials Science, vol. 8, no. 4, pp. 341–348, 1997.
[10]  J. Tersoff, “New empirical approach for the structure and energy of covalent systems,” Physical Review B, vol. 37, no. 12, pp. 6991–7000, 1988.
[11]  D. W. Brenner, “Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films,” Physical Review B, vol. 42, no. 15, pp. 9458–9471, 1990.
[12]  S. B. Sinnott, O. A. Shenderova, C. T. White, and D. W. Brenner, “Mechanical properties of nanotubule fibers and composites determined from theoretical calculations and simulations,” Carbon, vol. 36, no. 1-2, pp. 1–9, 1998.
[13]  K. M. Liew, X. Q. He, and C. H. Wong, “On the study of elastic and plastic properties of multi-walled carbon nanotubes under axial tension using molecular dynamics simulation,” Acta Materialia, vol. 52, no. 9, pp. 2521–2527, 2004.
[14]  P. M. Agrawal, B. S. Sudalayandi, L. M. Raff, and R. Komanduri, “Molecular dynamics (MD) simulations of the dependence of C-C bond lengths and bond angles on the tensile strain in single-wall carbon nanotubes (SWCNT),” Computational Materials Science, vol. 41, no. 4, pp. 450–456, 2008.
[15]  C. H. Wong and V. Vijayaraghavan, “Nanomechanics of imperfectly straight single walled carbon nanotubes under axial compression by using molecular dynamics simulation,” Computational Materials Science, vol. 53, no. 1, pp. 268–277, 2012.
[16]  K. I. Tserpes and P. Papanikos, “Finite element modeling of single-walled carbon nanotubes,” Composites Part B, vol. 36, no. 5, pp. 468–477, 2005.
[17]  J.-P. Salvetat-Delmotte and A. Rubio, “Mechanical properties of carbon nanotubes: a fiber digest for beginners,” Carbon, vol. 40, no. 10, pp. 1729–1734, 2002.
[18]  B. Coto, I. Antia, M. Blanco et al., “Molecular dynamics study of the influence of functionalization on the elastic properties of single and multiwall carbon nanotubes,” Computational Materials Science, vol. 50, no. 12, pp. 3417–3424, 2011.
[19]  A. Mashreghi and M. M. Moshksar, “Bond lengths and bond angles of armchair single-walled carbon nanotubes through molecular dynamics and potential energy curve approaches,” Computational Materials Science, vol. 49, no. 4, pp. 871–875, 2010.
[20]  W. Tang, M. H. Santare, and S. G. Advani, “Melt processing and mechanical property characterization of multi-walled carbon nanotube/high density polyethylene (MWNT/HDPE) composite films,” Carbon, vol. 41, no. 14, pp. 2779–2785, 2003.
[21]  M. Sammalkorpi, A. Krasheninnikov, A. Kuronen, K. Nordlund, and K. Kaski, “Mechanical properties of carbon nanotubes with vacancies and related defects,” Physical Review B, vol. 70, no. 24, Article ID 245416, 8 pages, 2005.
[22]  Q. Wang, J. Dai, W. Li, Z. Wei, and J. Jiang, “The effects of CNT alignment on electrical conductivity and mechanical properties of SWNT/epoxy nanocomposites,” Composites Science and Technology, vol. 68, no. 7-8, pp. 1644–1648, 2008.
[23]  A. Allaoui, S. Bai, H. M. Cheng, and J. B. Bai, “Mechanical and electrical properties of a MWNT/epoxy composite,” Composites Science and Technology, vol. 62, no. 15, pp. 1993–1998, 2002.
[24]  J.-P. Salvetat, J.-M. Bonard, N. B. Thomson et al., “Mechanical properties of carbon nanotubes,” Applied Physics A, vol. 69, no. 3, pp. 255–260, 1999.
[25]  Y. J. Liu and X. L. Chen, “Evaluations of the effective material properties of carbon nanotube-based composites using a nanoscale representative volume element,” Mechanics of Materials, vol. 35, no. 1-2, pp. 69–81, 2003.
[26]  A. Hernández-Pérez and F. Avilés, “Modeling the influence of interphase on the elastic properties of carbon nanotube composites,” Computational Materials Science, vol. 47, no. 4, pp. 926–933, 2010.
[27]  S. K. Deb Nath, H. Tohmyoh, and M. A. Salam Akanda, “Evaluation of elastic, elastic-plastic properties of thin Pt wire by mechanical bending test,” Applied Physics A, vol. 103, no. 2, pp. 493–496, 2011.
[28]  S. K. Deb Nath and S. -G. Kim, “On the elastic, elastic-plastic properties of Au nanowires in the range of diameters 1–200nm,” Journal of Applied Physics, vol. 112, no. 12, Article ID 123522, 10 pages, 2012.
[29]  S. J. Stuart, A. B. Tutein, and J. A. Harrison, “A reactive potential for hydrocarbons with intermolecular interactions,” Journal of Chemical Physics, vol. 112, no. 14, pp. 6472–6486, 2000.
[30]  T. Belytschko, S. P. Xiao, G. C. Schatz, and R. S. Ruoff, “Atomistic simulations of nanotube fracture,” Physical Review B, vol. 65, no. 23, Article ID 235430, 8 pages, 2002.
[31]  D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, “A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons,” Journal of Physics: Condensed Matter, vol. 14, no. 4, pp. 783–802, 2002.
[32]  W. H. Pres, B. P. Flannery, S. A. Teukoisky, and W. T. Vattering, Numerical Recipes, Cambridge University Press, Cambridge, UK, 1986.
[33]  R. Smith and K. Beardmore, “Molecular dynamics studies of particle impacts with carbon-based materials,” Thin Solid Films, vol. 272, no. 2, pp. 255–270, 1996.

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