Molecular Dynamics Study of Radial Corrugation in Carbon Nanotubes |
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Authors: | Hiroyuki Shima Yoshitaka Umeno Motohiro Sato |
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Affiliation: | 1. Department of Environmental Sciences, University of Yamanashi, Takeda, Kofu, Yamanashi, Japan;2. Institute of Industrial Science, The University of Tokyo, Meguro-ku, Tokyo, Japan;3. Division of Socio-Environmental Engineering, Faculty of Engineering, Hokkaido University, Sapporo, Hokkaido, Japan |
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Abstract: | Molecular dynamics simulations of multiwalled carbon nanotubes under hydrostatic pressure are performed to elucidate the novel class of radial buckling in the systems. It is revealed by all-atom simulations that the initial circular cross section transforms into a flower-like wavy configuration at critical pressure on the order of hundreds mega pascals or less. This kind of radial buckling, called radial corrugation, originates from the competition of the three relevant energies in the system: in-plane strain energy, van der Waals interaction energy between adjacent tubes, and out-of-plane bending energy. Their possible consequences for physical properties of carbon nanotubes are also discussed. |
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Keywords: | multiwalled carbon nanotube radial buckling high pressure cross-sectional deformation molecular dynamics simulation |
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