Comparative MD simulation study on the mechanical properties of a zigzag single-walled carbon nanotube in the presence of Stone-Thrower-Wales defects

Using molecular dynamics simulation, we investigate the influence of Stone-Thrower-Wales defects in the mechanical behavior of a zigzag (5, 0) single-walled carbon nanotube considering two different interatomic potential functions, the Tersoff–Brenner bond order potential and the Tight-Binding potential. The nanotube is subjected to axial stretch and the potential energy is computed for gradually increasing values of strain. From the energy–strain curve the mechanical characteristics like Young’s modulus, tensile strength and ductility are computed using both the potentials, firstly with a perfect lattice and then by introducing an increasing number of Stone-Thrower-Wales defects. Significant reduction in the values of the mechanical properties is observed with changes in the plastic deformation pattern. Experimental data compares reasonably well with our calculated values of the mechanical constants. Such investigations will help designing carbon nanotube based composites.