The effects of Zr on incorporation, diffusion, and clustering behaviors of He in uranium mononitride: A first-principles study
Source abstract
Abstract
In this work, the incorporation, diffusion, and clustering behaviors of He atoms in uranium mononitride (UN) and the effects of Zr atoms on these behaviors have been investigated based on density-functional theory. It is found that interstitial site is the most favorable site for He atom. U vacancy acts as the trapping center for He atoms, and it can trap eight He atoms. While with Zr, the U vacancy can trap more He atoms (at least nine), which indicates that Zr atoms can help U vacancies to accommodate more He atoms. In addition, the presence of Zr atoms could change the optimal diffusion path of the interstitial He atom to the U vacancy site, verified by the calculated diffusion barrier energy. The present results are expected to provide fundamental information to the evolution mechanism of He bubbles in UN fuels.Graphical abstract
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Research context
OpenAlex topics: Nuclear Materials and Properties · Radioactive element chemistry and processing · Nuclear reactor physics and engineering
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References (36)
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