The Tersoff-Brenner interaction potential function was used in a series of molecular dynamics simulations which investigated the mechanical properties, under tensile loading, of (10,0) zig-zag, (8,3) chiral and (6,6) armchair single-walled carbon nanotubes of similar radii. The Young’s modulus values of the (10,0), (8,3) and (6,6) nanotubes were deduced to be about 0.92, 0.95 and 1.03TPa, respectively. Of these nanotubes, the results revealed that the (6,6) nanotube possessed the best tensile strength and toughness in tension. Although it was noted that, under small tensions, mechanical properties such as Young’s modulus were essentially insensitive to helicity, under larger plastic deformations, they could be influenced by helicity effects. The simulations demonstrated that the values of the majority of the considered mechanical properties decreased with increasing temperature and increasing percentage of vacancies.

Effects of Temperature and Vacancy Defects on Tensile Deformation of Single-Walled Carbon Nanotubes. Y.R.Jeng, P.C.Tsai, T.H.Fang: Journal of Physics and Chemistry of Solids, 2004, 65[11], 1849-56