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

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 UO 2 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.
Authors:
ORCiD logo [1] ; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science adn Technology Division
Publication Date:
Report Number(s):
LA-UR-17-25954
Journal ID: ISSN 0022-3115; TRN: US1703181
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Journal of Nuclear Materials
Additional Journal Information:
Journal Volume: 498; Journal Issue: C; Journal ID: ISSN 0022-3115
Publisher:
Elsevier
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS
OSTI Identifier:
1408841

Liu, X. -Y., and Andersson, D. A.. Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study. United States: N. p., Web. doi:10.1016/j.jnucmat.2017.10.066.
Liu, X. -Y., & Andersson, D. A.. Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study. United States. doi:10.1016/j.jnucmat.2017.10.066.
Liu, X. -Y., and Andersson, D. A.. 2017. "Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study". United States. doi:10.1016/j.jnucmat.2017.10.066. https://www.osti.gov/servlets/purl/1408841.
@article{osti_1408841,
title = {Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study},
author = {Liu, X. -Y. and Andersson, D. A.},
abstractNote = {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.},
doi = {10.1016/j.jnucmat.2017.10.066},
journal = {Journal of Nuclear Materials},
number = C,
volume = 498,
place = {United States},
year = {2017},
month = {11}
}