Mechanical Properties of Penta-Graphene Nanotubes

TL;DR

This study explores the mechanical behavior of penta-graphene nanotubes through simulations, revealing their comparable strength to carbon nanotubes and their unique plastic deformation due to structural transformations.

Contribution

First simulation analysis of PGNTs' mechanical properties, highlighting their plasticity, structural transformation, and temperature-dependent phase transition behaviors.

Findings

PGNTs have comparable mechanical properties to CNTs.

PGNTs exhibit plastic behavior with irreversible structural transformation.

Strain-rate and diameter do not affect PGNTs' plasticity.

Abstract

Penta-graphene is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic pentagonal network, theoretically, which exhibits excellent thermal and mechanical stability and can be rolled into penta-graphene nanotubes (PGNTs). Herein, we perform the first simulation study of mechanical properties of PGNTs under uniaxial tension. In addition to comparable mechanical properties with that of carbon nanotubes (CNT), it is found that PGNTs possess promising extensibility with typical plastic behavior due to the irreversible pentagon-to-polygon structural transformation and the hexagon carbon ring becomes the dominating structural motif after the transformation. The plastic characteristic of PGNTs is inherent with strain-rate and tube-diameter independences. Moreover, within ultimate temperature (T<1100 K), tensile deformed PGNTs manifest similar phase transition with an approximate transition ratio from pentagon to hexagon. The intrinsic insight provides a fundamental understanding of mechanic properties of PGNTs, which should open up a novel perspective for the design of plastic carbon-based nanomaterials.