Helium trapping and clustering in ThO2
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Supporting information
Published version
Author(s)
Kuganathan, N
Ghosh, P
Arya, Ashok
Grimes, Robin
Type
Journal Article
Abstract
Helium, generated in nuclear fuel, accomodates into bubbles and degrades mechanical stability. Atomic scale simulations were used to study the interaction of He atoms with point defects and defect clusters. The incorporation of a single He atom was unfavourable at an octahedral interstitial site by 0.92 eV compared to the gas phase reference state, by 0.68 eV at an oxygen vacancy and by 0.32 eV at a Th vacancy. The decreasing values reflect the greater space available for the inert He atom. Defect clusters consisting of multiple oxygen and Th vacancies provide more space. Thus, incorporation at a di-vacancy required 0.31 eV, at a neutral tri-vacancy (NTV) 0.25 eV and at a tetra-vacancy 0.01 eV. Clusters formed of two and three NTVs exhibited no energy penalty for the incorporation of multiple He atoms. Relative to incorporation at an interstitial site, clusters offer space for multiple He and may therefore be effective traps to form proto-bubbles. A relationship was generated that describes the incorporation energy of the xth He atom, Ex (n, m), into a cluster consisting of n thorium vacancies and m oxygen vacancies. Solution energies for He, where equilibrium with the solution site is taken into account, were also determined.
Date Issued
2018-08-15
Date Acceptance
2018-05-02
Citation
Journal of Nuclear Materials, 2018, 507, pp.288-296
ISSN
0022-3115
Publisher
Elsevier
Start Page
288
End Page
296
Journal / Book Title
Journal of Nuclear Materials
Volume
507
Copyright Statement
© 2018 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license
(http://creativecommons.org/licenses/by/4.0/)
(http://creativecommons.org/licenses/by/4.0/)
Subjects
Science & Technology
Technology
Materials Science, Multidisciplinary
Nuclear Science & Technology
Materials Science
DFT
Helium
Incorporation energy
Thoria
Nuclear materials
AUGMENTED-WAVE METHOD
URANIUM-DIOXIDE
DIFFUSION
CRYSTALS
BEHAVIOR
THORIA
UO2
1ST-PRINCIPLES
DEFECTS
ENERGY
0912 Materials Engineering
Energy
Publication Status
Published
Date Publish Online
2018-05-05