Computer Simulation of Carbon Nanotubes under Combined Loading using Molecular Dynamics Method

摘要

In this paper, mechanical behavior of single-walled carbon nanotubes (SWNTs) under combined tension-torsion and compression-torsion loadings has been studied using Molecular Dynamics (MD) method. Molecular simulations have been carried out using the classical MD method, in which the Newtonian equations of motion has been solved numerically for a set of atoms. The velocity- Verlet algorithm has been used for solving the Newtonian equations of motion. The Brenner potential has been used for carbon-carbon interaction in the CNT. Simulation results show that the locus of the stress-strain curves for the nanotubes is the same under monotonic and combined loading conditions. However, with the increase of initial torsional loading, the tensile and compressive failure stresses and strains decrease under combined loading conditions.