Abstract
This chapter focuses on the role played by bond kinematics in the collapse behaviour of armchair and zig-zag CNTs under combined stretching-twisting. The analyses are performed through MD simulations, using LAMMPS code with the built-in potential AIREBO for C–C bonds. Incremental combinations of stretching displacements and twisting rotations are imposed to the CNT end atoms. The results are first analyzed in the form of diagrams of energy at rupture versus the twisting-to-stretching rate and diagrams of interaction between the axial stretching displacement at rupture and the angle of twist at rupture. A detailed study on the variation of bond length and angle amplitude with the imposed stretching and twisting deformations is shown. The case of pure stretching is first described, as a reference case. Two combined twisting-stretching cases and the pure twisting case are dealt with separately for zig-zag and armchair CNTs. It is concluded that two kinematic mechanisms influence the rupture of CNTs: one is the bond elongation for low twisting-to-stretching rate and other is the hexagonal cell distortion for moderate to high twisting-to-stretching rate.
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Notes
- 1.
The chiral vector (n, m) represents the way grapheme sheet is wrapped. The pair of indices n and m denote the number of unit vectors along two directions in the honeycomb crystal lattice of graphene. If m = 0, the CNTs are called zig-zag. If n = m, the CNTs are called armchair. If m ≠ 0 and m ≠ n, the CNTs are called chiral.
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Acknowledgments
The authors gratefully acknowledged the financial support given by FCT, in the context of the project “Modelling and Analysis of Nanostructures: Carbon Nanotubes and Nanocomposites” (PTDC/ECM/103490/2008).
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Faria, B., Silvestre, N., Lopes, J.N.C. (2014). Influence of Bond Kinematics on the Rupture of Non-Chiral CNTs under Stretching–Twisting. In: Tserpes, K., Silvestre, N. (eds) Modeling of Carbon Nanotubes, Graphene and their Composites. Springer Series in Materials Science, vol 188. Springer, Cham. https://doi.org/10.1007/978-3-319-01201-8_9
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