The mechanical properties of a double-walled carbon nanotube with some regular inter-wall sp3 bonds (DWCNTSB) and a double-walled carbon nanotube under uniaxial loading were investigated using the classical molecular dynamics simulations method. The interaction between atoms was modelled by using the empirical Tersoff–Brenner potential, coupled with the Lennard–Jones potential. The sensitivity of the mechanical behaviour with respect to the atom vacancy was also examined by prescribing various vacancy defects to the {5,5}&{10,10} DWCNTSBs and double-walled carbon nanotubes in compression simulations. It was found that the Young's moduli of the ideal {5,5} and {10,10} double-walled carbon nanotube and of the ideal {5,5} and {10,10} DWCNTSB under axial tension were 1157.10 and 1028.3GPa, respectively. Also obtained were the critical buckling strains and critical buckling loads of {5,5} and {10,10} DWCNTSB, and it was found that interwall sp3 bonding of double-walled carbon nanotube could enhance load transfer and increase buckling resistance significantly. The computational results also showed that the vacancy-related defects led to lower buckling loads and buckling strains for both DWCNTSBs and double-walled carbon nanotubes.

Molecular Dynamics Study of Effects of sp3 Interwall Bridging and Initial Vacancy-Related Defects on Mechanical Properties of Double-Walled Carbon Nanotube. H.Y.Song, X.W.Zha: Physica B, 2008, 403[19-20], 3798-802