Simulation of elastic properties of single-walled carbon nanotubes

In this paper, selected effective elastic moduli of single-walled carbon nanotubes are simulated numerically. This effective macroscopic behavior is studied using molecular dynamics (MD) simulations in which the dynamic response and mutual force interaction among atoms of the nanostructures are obtained when subjected to small-strain deformation. Both force and energy approaches that link the behavior at the atomic and macroscopic scales of the nanotubes are used to predict the elastic moduli under different deformation modes. A comparison of the elastic constants obtained from MD simulation with available experimental data is made. (C) 2003 Elsevier Ltd. All rights reserved.