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

Amin Aghaei's picture

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.

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PDF icon JAPIAU10912123501_1.pdf3.88 MB
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