On the Mechanical Properties of Popgraphene-based Nanotubes: a Reactive Molecular Dynamics Study

TL;DR

This study uses reactive molecular dynamics to analyze the mechanical properties of popgraphene nanotubes, revealing their thermal stability, strain behavior, and comparable strength to traditional carbon nanotubes.

Contribution

It provides the first detailed computational analysis of the mechanical properties of popgraphene nanotubes across different chiralities and temperatures.

Findings

Popgraphene nanotubes are thermally stable up to 1200K.

Armchair-like nanotubes withstand higher strains before fracturing.

Young's modulus and strength are similar to conventional carbon nanotubes.

Abstract

Carbon-based tubular materials have sparked a great interest for future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is a 2D carbon allotrope composed of $5-8-5$ rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs of different chiralities ($(n,0)$ and $(0,n)$) and/or diameters and at different temperatures (from 300 up to 1200K). Results showed that the tubes are thermally stable (at least up to 1200K). All tubes presented stress/strain curves with a quasi-linear behavior followed by an abrupt drop of stress values. Interestingly, armchair-like PopNTs ($(0,n)$) can stand a higher strain load before fracturing when contrasted to the zigzag-like ones ($(n,0)$). Moreover, it was obtained that the Young's modulus ($Y_{Mod}$) (750-900 GPa) and ultimate strength ($\sigma_{US}$) (120-150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. $Y_{Mod}$ values obtained for PopNTs are not significantly temperature dependent. While the $\sigma_{US}$ values for the $(0,n)$ showed a quasi-linear dependence with the temperature, the $(n,0)$ exhibited no clear trends.