Deformation Mechanisms of Very Long Single-Wall Carbon Nanotubes Subject to Compressive Loading

[+] Author and Article Information
Markus J. Buehler, Yong Kong, Huajian Gao

Max Planck Institute for Metals Research, Heisenbergstr. 3, 70569 Stuttgart, Germany

J. Eng. Mater. Technol 126(3), 245-249 (Jun 29, 2004) (5 pages) doi:10.1115/1.1751181 History: Received June 30, 2003; Revised March 01, 2004; Online June 29, 2004
Copyright © 2004 by ASME
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Simulation setup of a single wall carbon nanotube under compressive loading. The loading is controlled by constant displacement rate at both ends. The geometry of the SWNT is specified by the tube length L and diameter d.
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Time sequence of the shell-buckling mode of SWNTs at small aspect ratios. The deformation is similar to that reported in 5 for similar aspect ratios but smaller tubes. Atoms are colored according their potential energy. The red color highlights high-potential energy regions such as those associated with stress concentration.
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Time sequence of rod-like long range buckling of a nanotube with large aspect ratio: (a) buckles are generated near the tube ends and flow toward the center of the tube; and (b) the overall deformation of the nanotube is reminiscent of Euler buckling of an elastic rod. Atoms are colored according their potential energy. The red color highlights high-potential energy regions. The larger the aspect ratio, the smaller the critical strain for buckling.
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Critical strain for shell buckling or rod buckling as a function of the aspect ratio for a (20,20) SWNT (the length changes while the diameter is kept constant). The plot shows continuum theory predictions of critical buckling strain for short tubes (straight, dotted line) and long tubes (continuous line). The intersection point defines the critical aspect ratio at which the deformation mode switches from shell buckling to rod buckling. This is found to be around μT≈12.5.
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Time sequence of macromolecule like deformation of SWNTs at very large aspect ratios. Upon application of compressive loading, the nanotube immediately starts to fold into a helical structure. The inlay shows a detailed view of the SWNT, illustrating high flexibility. The CNT shown here is a (4,4) SWNT.
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Self-folding of CNT. The macromolecule like CNT can fold upon itself. Different parts of the CNT can be brought into adhesive contact by the vdW interaction. The “self-zipping” can form a rather stable agglomerate at certain temperatures.
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Overview of deformation mechanisms of SWNTs in compression: Shell-rod-wire transition as a function of the length-to-diameter aspect ratio of the CNT. The plot shows different modes of deformation: (a) buckling of the cylindrical shell structure; (b) rod-like behavior with localized buckling along the length of the tube; and (c) a flexible macromolecule.




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