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Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain

G. Dereli·C. Ozdogan
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Abstract

A (10x10) single-walled carbon nanotube consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed O(N) parallel tight-binding molecular-dynamics algorithms. It is observed that the simulated carbon nanotube is able to carry the strain up to 122% of the relaxed tube length in elongation and up to 93% for compression. Young s modulus, tensile strength, and the Poisson ratio are calculated and the values found are 0.311 TPa, 4.92 GPa, and 0.287, respectively. The stress-strain curve is obtained. The elastic limit is observed at a strain rate of 0.09 while the breaking point is at 0.23. The frequency of vibration for the pristine (10x10) carbon nanotube in the radial direction is 4.71x10^3 GHz and it is sensitive to the strain rate.

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G. Dereli, C. Ozdogan. 2003-03-19. Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain. https://doi.org/10.1103/physrevb.67.035416

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