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

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.

11 pages, 8 figures

References in corpus (3)

• Elastic Properties of Carbon Nanotubes and Nanoropes
• Elastic Properties of Single-Wall Nanotubes
• Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation

Cited by in corpus (5)

• A First-Principles Study of Zinc Oxide Honeycomb Structures
• Effect of randomly occurring Stone-Wales defects on mechanical properties of carbon nanotubes using atomistic simulation
• Temperature Dependence of the Tensile Properties of Single Walled Carbon Nanotubes: O(N) Tight Binding MD Simulation
• Thermal Stability of Metallic Single-Walled Carbon Nanotubes: An O(N) Tight-Binding Molecular Dynamics Simulation Study
• Strains in Axial and Lateral Directions in Carbon Nanotubes