Journal
JOURNAL OF NUCLEAR MATERIALS
Volume 437, Issue 1-3, Pages 261-266Publisher
ELSEVIER
DOI: 10.1016/j.jnucmat.2013.02.037
Keywords
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Funding
- EPRSC [EP/F067496]
- Office of Science and Technology through EPRSC's High End Computing Programme
- EPSRC via the DIAMOND consortium [EP/F055412/1]
- EPSRC [EP/F055412/1, EP/F067496/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F055412/1, EP/F067496/1] Funding Source: researchfish
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Zirconolite (CaZrTi2O7) is a proposed ceramic for the disposal of plutonium. Density functional theory with the dispersion correction (DFT-D3) has been used to study the behaviour of the He defect in zirconolite. The lowest energy He interstitial site is located in the 010 channels and found to have a migration barrier of 1.46 eV. There was a significant charge state dependence on the binding energies of a He atom to the vacancies, with the neutral 5-fold coordinated Ti having the strongest binding followed by the Ca vacancies. Multiple He interstitials were studied to examine if He bubbles were likely to form in bulk zirconolite. It was found that it was unfavourable for He to cluster at the concentrations studied. (C) 2013 Elsevier B.V. All rights reserved.
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