Mechanical properties of carbon nanotube networks by molecular mechanics and impact molecular dynamics calculations

Abstract

We report a theoretical investigation of the mechanical properties of idealized networks formed by single-walled carbon nanotubes showing crossbar and hexagonal architectures. The study was performed by using molecular mechanics calculations and impact dynamics simulations based on bond-order empirical potential. The studied networks were predicted to have elasticity modulus of $\ensuremath{\sim}10--100\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ and bulk modulus of $\ensuremath{\sim}10\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$. The results show a transition from high to moderate flexibility during the deformation stages. This behavior was associated with the existence of two deformation mechanisms presented by the network related to the nanotube stretching and junction bending processes.