Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study

Liu, X. -Y.; Andersson, D. A.

doi:10.1016/j.jnucmat.2017.10.066

Title: Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study

Journal Article · Fri Nov 03 00:00:00 EDT 2017 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2017.10.066· OSTI ID:1408841

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science adn Technology Division

The understanding of migration properties of helium atoms after their generation through α-decay of actinides in spent nuclear fuels is important for the safety of nuclear fuel storage and disposal. The diffusion of helium in UO₂ is revisited by using the DFT+U simulation methodology employing the “U-ramping” method to address the issue of metastable energy states. A novel diffusion mechanism by helium interstitials, the “asymmetric hop” mechanism, is reported and compared to other diffusion mechanisms including an oxygen vacancy mediated mechanism and available experimental diffusion data. We show that the new mechanism is the dominant one over a wide temperature range.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1408841

Alternate ID(s):: OSTI ID: 1693644

Report Number(s):: LA-UR-17-25954; TRN: US1703181

Journal Information:: Journal of Nuclear Materials, Vol. 498, Issue C; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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