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Transport properties of C and O in UN fuels
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-2381-3309
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 9, 094117Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 95, no 9, 094117
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-206699DOI: 10.1103/PhysRevB.95.094117ISI: 000399216100001ScopusID: 2-s2.0-85016234987OAI: oai:DiVA.org:kth-206699DiVA: diva2:1094029
Note

QC 20170509

Available from: 2017-05-09 Created: 2017-05-09 Last updated: 2017-05-09Bibliographically approved

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CiteExportLink to record
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Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
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Language
  • de-DE
  • en-GB
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  • fi-FI
  • nn-NO
  • nn-NB
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  • Other locale
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Output format
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