Issue 12, 2023

Mechanical and thermal properties of graphyne-coated carbon nanotubes: a molecular dynamics simulation on one-dimensional all-carbon van der Waals heterostructures

Abstract

The mechanical and thermal properties of a hybrid nanotube consisting of a coaxial carbon nanotube (CNT) inside a graphyne nanotube (GNT), i.e., CNT@GNT, are investigated in this paper by using molecular dynamics simulations. The results show that the mechanical properties of CNT@GNT under uniaxial tension depend on the nanotube chirality of its components. Specifically, the Young's modulus of the CNT@GNT structure with an inner zigzag CNT is larger than that of its counterpart with an armchair CNT, while CNT@GNT with an armchair CNT and a zigzag GNT is found to possess the largest tensile strength and fracture strain. In addition, a unique fracture behavior of the successive rupture of its two components is observed in CNT@GNT. The thermal conductivity of CNT@GNT is found to be almost independent of the nanotube chirality of its components but increases as the length and diameter of the CNT@GNT increase. Moreover, strain engineering is shown as an effective avenue to modulate the thermal conductivity of CNT@GNT, which can be enhanced by tension but reduced by compression. The analysis of the phonon spectrum and spectral energy density demonstrates that this strain effect originates from changes of the phonon group velocity and phonon scattering in the strained CNT@GNT.

Graphical abstract: Mechanical and thermal properties of graphyne-coated carbon nanotubes: a molecular dynamics simulation on one-dimensional all-carbon van der Waals heterostructures

Supplementary files

Article information

Article type
Paper
Submitted
05 Dec 2022
Accepted
19 Feb 2023
First published
21 Feb 2023

Phys. Chem. Chem. Phys., 2023,25, 8651-8663

Mechanical and thermal properties of graphyne-coated carbon nanotubes: a molecular dynamics simulation on one-dimensional all-carbon van der Waals heterostructures

J. Li, P. Ying, T. Liang, Y. Du, J. Zhou and J. Zhang, Phys. Chem. Chem. Phys., 2023, 25, 8651 DOI: 10.1039/D2CP05673A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements