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Title: Modelling of dissolved H in Ga stabilised δ-Pu
Authors: Scott, Chris
Kenny, Steven D.
Storr, M.T.
Willetts, Andrew
Keywords: Plutonium
MEAM
Radiation damage
Hydrogen diffusion
Issue Date: 2013
Publisher: © Elsevier
Citation: SCOTT, C. ...et al., 2013. Modelling of dissolved H in Ga stabilised δ-Pu. Journal of Nuclear Materials, 442(1-3), pp. 83-89.
Abstract: The behaviour of hydrogen in Ga stabilised δ-Pu has been investigated using atomistic computer simulation techniques. We have considered only the solid solution of H in Pu-Ga. H diffusivity in the undamaged material was calculated and was shown to depend on the Ga concentration of the Pu-Ga alloy. Furthermore, localised regions of high Ga concentration within the material were shown to block H diffusion pathways. These are important findings and could allow for the possibility to control H diffusion if it were possible to control the Ga configuration within the system. The interaction of H with simple point defects was also investigated and suggests that H will behave differently in cascade damaged systems compared to undamaged systems. Vacancies were observed to trap any H interstitials that enter their vicinity, while the likelihood of dissociation was very low, effectively reducing the H diffusion coefficient to zero. On the other hand, binding energy calculations show that it is energetically unfavourable for a H interstitial to be close to a Pu interstitial. No long range interaction between H and the single point defects was observed. Crown Copyright © 2013 Published by Elsevier B.V. All rights reserved.
Description: This paper was accepted for publication in the journal Journal of Nuclear Materials and the definitive published version is available at http://dx.doi.org/10.1016/j.jnucmat.2013.08.035
Version: Accepted for publication
DOI: 10.1016/j.jnucmat.2013.08.035
URI: https://dspace.lboro.ac.uk/2134/19686
Publisher Link: http://dx.doi.org/10.1016/j.jnucmat.2013.08.035
ISSN: 0022-3115
Appears in Collections:Published Articles (Materials)

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