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Atomistic Failure Mechanism of Single Wall Carbon Nanotubes with Small Diameters |
| JI Dong1;GAO Xiang1;KONG Xiang-Yang2;LI Jia-Ming1,3 |
| 1Department of Physics, Shanghai Jiao Tong University, Shanghai 200240
2Department of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240
3The Key Laboratory of Atomic and Molecular Nanosciences, Department of Physics, Tsinghua University, Beijing 100084 |
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| Cite this article: |
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JI Dong, GAO Xiang, KONG Xiang-Yang et al 2007 Chin. Phys. Lett. 24 165-168 |
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Abstract Single wall carbon nanotubes with small diameters (<5.0Å) subjected to bending deformation are simulated by orthogonal tight-binding molecular dynamics approach. Based on the calculations of C--C bond stretching and breaking in the bending nanotubes, we elucidate the atomistic failure mechanisms of nanotube with small diameters. In the folding zone of bending nanotube, a large elongation of C--C bonds occurs, accounting for the superelastic behaviour. The C--C bonds parallel to the axis direction of nanotube are broken firstly due to the sustained longitudinal stretching strain, giving rising to forming one-notch or two-notch bond-breaking mode depending on nanotube chiralities. The direct bond-breaking mechanism is responsible for the brittle fracture behaviour of nanotubes with small diameters.
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| Keywords:
62.25.+g
61.46.Fg
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Published: 01 January 2007
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