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Prismatic edge dislocations in graphite

journal contribution
posted on 03.12.2021, 09:28 by James McHugh, Paul MouratidisPaul Mouratidis, Anthony Impellizzeri, Kenny JolleyKenny Jolley, Dogan Erbahar, Chris P Ewels
Dislocations are a central concept in materials science, which dictate the plastic deformation and damage evolution in materials. Layered materials such as graphite admit two general types of interlayer dislocations: basal and prismatic dislocations, of which prismatic dislocations have been relatively less studied. Using density functional theory (DFT) calculations, we have examined different prismatic core structures in graphite and evaluated their structure, energetics and mobility. We find close energetic interplay between bonded and “free-standing” core structures in both zigzag and armchair directions, with a reconstructed stable zigzag core identified. We explore grain boundaries and prismatic dislocation pile-up, identifying metastable structures which may be important in energy storage. The role of interlayer stacking in core structure, dislocation glide and climb is also considered in-depth. Our calculations suggest that the prismatic dislocation core is stable up to high temperatures of approximately 1500 K in bulk graphite. Above this temperature, the breaking of bonds in the dislocation core can facilitate climb, grain-boundary motion, and the annealing of damage through prismatic dislocation glide.

Funding

Mechanisms of Retention and Transport of Fission Products in Virgin and Irradiated Nuclear Graphite

Engineering and Physical Sciences Research Council

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EDF energy generation 2016–2021

Proposal for a Tier 2 Centre - HPC Midlands Plus

Engineering and Physical Sciences Research Council

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ANR-16-CE24-0008-01 “EdgeFiller” and ANR-20-CE08-0026 “OPIFCat”

TUBITAK-2219 post-doctoral research abroad fund

History

School

  • Science

Department

  • Chemistry

Published in

Carbon

Volume

188

Pages

401-419

Publisher

Elsevier BV

Version

AM (Accepted Manuscript)

Rights holder

© Elsevier

Publisher statement

This paper was accepted for publication in the journal Carbon and the definitive published version is available at https://doi.org/10.1016/j.carbon.2021.11.072.

Acceptance date

29/11/2021

Publication date

2021-12-02

Copyright date

2022

ISSN

0008-6223

Language

en

Depositor

Dr Kenny Jolley. Deposit date: 2 December 2021

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