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First-principles theory for helium and xenon diffusion in uranium dioxide
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
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2009 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 385, no 2, 364-367 p.Article in journal (Refereed) Published
Abstract [en]

The diffusion properties of He and Xe in UO2 have been investigated, using density-functional calculations employing the projector-augmented-wave (PAW) method and the generalized gradient approximation (GGA). The migration energies corresponding to both interstitial and vacancy-assisted mechanisms have been calculated and the results for the two noble gas atoms are compared with each other. We suggest that He likely diffuses by hopping through a single vacancy with computed low migration energies smaller than 0.79 eV and its diffusivity is much higher than that of Xe. Xe has a quite large migration energy compared to He; the strain energy plays a key role in Xe diffusion in UO2.

Place, publisher, year, edition, pages
2009. Vol. 385, no 2, 364-367 p.
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Physical Sciences
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URN: urn:nbn:se:uu:diva-148883DOI: 10.1016/j.jnucmat.2008.12.024ISI: 000265168000029OAI: oai:DiVA.org:uu-148883DiVA: diva2:403458
Available from: 2011-03-14 Created: 2011-03-11 Last updated: 2017-12-11Bibliographically approved

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Eriksson, OlleOppeneer, Peter M.

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