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

A (10×10) 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 (10×10) carbon nanotube in the radial direction is 4.71×10³GHz and it is sensitive to the strain rate.