On the Elastic Properties of Single-Walled Phagraphene Nanotubes

TL;DR

This study explores the structural and mechanical properties of phagraphene nanotubes using atomistic simulations, revealing similarities and differences with carbon nanotubes in terms of fracture behavior, stiffness, and strength.

Contribution

It provides the first detailed comparison of phagraphene nanotubes' mechanical properties with carbon nanotubes through atomistic simulations.

Findings

PhaG nanotubes and CNTs exhibit similar brittle fracture mechanisms.

Young's modulus of PhaG nanotubes is smaller than that of CNTs.

Fracture strains are comparable between PhaG nanotubes and CNTs, ranging 15-20%.

Abstract

Phagraphene (PhaG) is a quasi-planar 2D structure composed of $5-6-7$ ring sequence. We have investigated the structural and mechanical properties of phagraphene nanotubes (PhaNTs) through fully atomistic reactive molecular dynamics (MD) simulations. For comparison purposes, the results were also contrasted to similar carbon nanotubes (CNTs). Results showed that PhaNTs and CNTs present similar brittle fracture mechanisms. The Young's modulus values obtained for PhaNTs were smaller than the corresponding ones for CNTs. Both, PhaNTs and CNTs, present equivalent fracture strains ranging between 15\%-20\%. For the ultimate strength values, CNTs present values about 30\% higher than the corresponding ones for PhaNTs.