Symmetry-Adapted Non-Equilibrium Molecular Dynamics of Chiral Carbon Nanotubes under Tensile Loading

Here is the paper "Symmetry-Adapted Non-Equilibrium Molecular Dynamics of Chiral Carbon Nanotubes under Tensile Loading"

 Amin Aghaei, Kaushik Dayal

Civil and Environmental Engineering, Carnegie Mellon University

Abstract

We report on non-equilibrium molecular dynamics calculations of chiral single-wall carbon nanotubes

using the framework of Objective Structures. This enables us to adapt molecular dynamics to

the symmetry of chiral nanotubes and efficiently simulate these systems with small unit cells. We outline

the method and the adaptation of a conventional thermostat and barostat to this setting. We then

apply the method to examine the behavior of nanotubes with various chiralities subject to a constant

extensional strain rate. We examine the effects of temperature, strain rate, and pre-compression/pretension.

We find a range of failure mechanisms, including the formation of Stone-Wales defects, the

opening of voids and motion of atoms out of the cross-section.