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Modelling of partial basal dislocation dipoles in bilayer graphene and graphite

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posted on 2023-11-16, 16:14 authored by Pavlos MouratidisPavlos Mouratidis, James G McHugh, Kenny JolleyKenny Jolley

Basal dislocations are the most common type of dislocation in bilayer graphene and graphite, and are critical to understanding the physics of graphite because they play a crucial role in the plastic deformation of damaged material. In this study, we utilise molecular dynamics calculations to investigate the properties of basal dislocations in bilayer graphene and graphite. We analyse the dislocation formation energy per unit length of flat and buckled partial basal dislocations, as well as the dissociation and buckling of perfect basal dislocations. We also examine the partial dislocation core widths and formation energies by analysing the atomic disregistry and strain distribution across dislocated supercells. Our findings suggest that buckling is primarily initiated by the edge component of basal dislocations, which controls the degree of hydrostatic strain perpendicular to the dislocation line. Finally, we investigate the buckling of dislocated multilayer supercells and explore how these results relate to the structural deformation of bulk graphite. 

Funding

EDF Energy

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History

School

  • Science

Department

  • Chemistry

Published in

Carbon

Volume

217

Issue

2024

Publisher

Elsevier

Version

  • VoR (Version of Record)

Rights holder

© The Author(s).

Publisher statement

This is an Open Access Article. It is published by Elsevier under the Creative Commons Attribution 4.0 International Licence (CC BY). Full details of this licence are available at: http://creativecommons.org/licenses/by/4.0/

Acceptance date

2023-11-09

Publication date

2023-11-10

Copyright date

2023

ISSN

0008-6223

Language

  • en

Depositor

Dr Kenny Jolley. Deposit date: 16 November 2023

Article number

118613

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