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Ab-initio calculations of fission product diffusion on graphene
journal contribution
posted on 2020-03-24, 15:02 authored by James McHugh, Kenny JolleyKenny Jolley, Pavlos MouratidisPavlos MouratidisA clear understanding of the diffusive behaviour of a wide variety of impurities is essential for the construction and safe operation of the class of nuclear reactors which employ graphite as a shielding material. As a means of gaining insight into this important problem, the bonding, activation energy and structural properties of a variety of the most common nuclear fission products on graphene have been examined using Density Functional Theory (DFT), illustrating the attendant mechanisms of bonding and ionic transport of the different species, as well as the tendency to form nanoscale clusters in bulk graphite. Simulations have been conducted using a variety of approximations to the exchange-correlation functional, and the relative importance of functional choice is discussed in the context of the adsorption and activation energies. Finally, our calculations are compared to the relevant experimental results, allowing us to draw some conclusions about the likely transport mechanisms at larger length and time scales.
Funding
United Kingdom EPSRC grant EP/R005745/1, Mechanisms of Retention and Transport of Fission Products in Virgin and Irradiated Nuclear Graphite
EDF energy generation 2016–2020
Use of Athena at HPC Midlands+, which was funded by the EPSRC grant EP/P020232/1 as part of the HPC Midlands + consortium.
History
School
- Science
Department
- Chemistry
Published in
Journal of Nuclear MaterialsVolume
533Issue
May 2020Publisher
Elsevier BVVersion
- VoR (Version of Record)
Rights holder
© The AuthorsPublisher 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: https://creativecommons.org/licenses/by/4.0/.Acceptance date
2020-03-16Publication date
2020-03-24Copyright date
2020ISSN
0022-3115Publisher version
Language
- en
Depositor
Dr James McHugh. Deposit date: 24 March 2020Article number
152123Usage metrics
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