Transport properties of C and O in UN fuels

Schuler, Thomas; Lopes, Denise Adorno; Claisse, Antoine; Olsson, Pär

doi:10.1103/physrevb.95.094117

Title: Transport properties of C and O in UN fuels

Journal Article · Thu Mar 23 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.95.094117· OSTI ID:1535866

Schuler, Thomas ^[1]; Lopes, Denise Adorno ^[1]; Claisse, Antoine ^[1]; Olsson, Pär ^[1]

Univ. of Illinois at Urbana-Champaign, IL (United States)

Uranium nitride fuel is considered for fast reactors (GEN-IV generation and space reactors) and for light water reactors as a high-density fuel option. Despite this large interest, there is a lack of information about its behavior for in-pile and out-of-pile conditions. From the present literature, it is known that C and O impurities have significant influence on the fuel performance. Here we perform a systematic study of these impurities in the UN matrix using electronic-structure calculations of solute-defect interactions and microscopic jump frequencies. These quantities were calculated in the DFT + U approximation combined with the occupation matrix control scheme, to avoid convergence to metastable states for the 5f levels. The transport coefficients of the system were evaluated with the self-consistent mean-field theory. It is demonstrated that carbon and oxygen impurities have different diffusion properties in the UN matrix, with O atoms having a higher mobility, and C atoms showing a strong flux coupling anisotropy. The kinetic interplay between solutes and vacancies is expected to be the main cause for surface segregation, as incorporation energies show no strong thermodynamic segregation preference for (001) surfaces compared with the bulk.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: FG02-05ER46217

OSTI ID:: 1535866

Alternate ID(s):: OSTI ID: 1348042

Journal Information:: Physical Review B, Vol. 95, Issue 9; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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