A molecular dynamics survey of grain boundary energy in uranium dioxide and cerium dioxide

Zhang, Yongfeng; Hansen, Evan D.; Harbison, Tim; Masengale, Sean; French, Jarin; Aagesen Jr., Larry K.

doi:10.1111/jace.18340

Title: A molecular dynamics survey of grain boundary energy in uranium dioxide and cerium dioxide

Journal Article · 20 January 2022 · Journal of the American Ceramic Society

DOI: https://doi.org/10.1111/jace.18340 · OSTI ID:1923051

^[1]; Hansen, Evan D. ^[2]; Harbison, Tim ^[2]; Masengale, Sean ^[3]; French, Jarin ^[4];

^[5]

University of Wisconsin, Madison, WI (United States); Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Brigham Young University, Rexburg, UT (United States)
University of Wisconsin, Madison, WI (United States)
Virginia Polytechnic Institute and State University (Virginia Tech), Blacksburg, VA (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Uranium dioxide (UO₂) is the primary fuel material that is used in current nuclear reactors. As one of the most fundamental material parameters, grain boundary (GB) energy strongly influences many fuel properties, and the influences depend on the characters and properties of individual GBs. Using molecular dynamics simulations, a high throughput survey of GB energy in UO₂ was carried out for the purpose of elucidating the roles of GB geometry such as misorientation and inclination, as well as the bonding nature of UO₂, in affecting GB energy. GB energies in CeO₂ were calculated as well for comparison with UO2toinvestigate the generality of GB energy anisotropy in fluorite phase oxides. The results show significant GB energy anisotropy in both UO₂ and CeO₂ that is associated with the cubic symmetry of the fluorite structure. More interestingly, the GB anisotropy is found to be dependent not only on the crystal structure but also the ionic bonding. As such, the GB energy anisotropy in fluorite oxides has significant differences compared with that in fcc metals. We report that the data obtained and the increased knowledge on GB anisotropy will facilitate GB engineering for nuclear fuels with improved properties

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Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1923051

Report Number(s):: INL/JOU-21-63562

Journal Information:: Journal of the American Ceramic Society, Journal Name: Journal of the American Ceramic Society Journal Issue: 6 Vol. 105; ISSN 0002-7820

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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