Incorporation of Kr and Xe in Uranium Mononitride: A Density Functional Theory Study

Uranium nitride is a material of considerable fundamental interest and is a promising candidate for an advanced nuclear fuel. We here study intrinsic point defects and incorporation of the fission gas atoms Kr and Xe in UN by density functional theory, including the first report of the effects of no...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2021-12, Vol.125 (48), p.26999-27008
Main Authors: Yang, Lin, Kaltsoyannis, Nikolas
Format: Article
Language:English
Subjects:
C: Physical Properties of Materials and Interfaces
density functional theory
energy
magnetism
nitrides
nuclear fuels
physical chemistry
stoichiometry
uranium
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