Using molecular dynamics simulations, an investigation was made of the influence of Stone-Thrower-Wales defects in the mechanical behavior of a zig-zag (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 was subjected to axial stretching and the potential energy was computed for gradually increasing values of strain. From the energy-strain curve, mechanical characteristics such as Young’s modulus, tensile strength and ductility were computed using both 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 was observed with changes in the plastic deformation pattern. Experimental data compared reasonably well with the calculated values of the mechanical constants.

Comparative MD Simulation Study on the Mechanical Properties of a Zigzag Single-Walled Carbon Nanotube in the Presence of Stone-Thrower-Wales Defects. K.Talukdar, A.K.Mitra: Composite Structures, 2010, 92[7], 1701-5