First-principles theory for helium and xenon diffusion in uranium dioxide
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
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.
IdentifiersURN: urn:nbn:se:uu:diva-148883DOI: 10.1016/j.jnucmat.2008.12.024ISI: 000265168000029OAI: oai:DiVA.org:uu-148883DiVA: diva2:403458