Implementing first principles calculations of defect migration in a fuel performance code for UN simulations

E. A. Kotomin, Yu A. Mastrikov, Sergey Rashkeev, P. Van Uffelen

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Results are reported of first principles VASP supercell calculations of basic defect migration in UN nuclear fuels. The collinear interstitialcy mechanism of N migration is predicted to be energetically more favourable than direct [0 0 1] hops. It is also found that U and N vacancies have close migration energies, and O impurities accelerate migration of N vacancies nearby. These values are both in qualitative agreement with the effect of oxygen on the reduction of the activation energy for thermal creep reported in the literature, as well as in quantitative agreement with the experimental data when taking into account the uncertainties. The migration energies have been implemented in the thermal creep model of the TRANSURANUS fuel performance code. Therefore a concrete example is provided of how first principles computations can contribute directly to improve the design tools of advanced nuclear fuels, e.g. the predictions reveal a limited effect of oxygen on the thermo-mechanical performance of nitride fuels under fast breeder reactor (FBR) normal operating conditions.

Original languageEnglish
Pages (from-to)292-299
Number of pages8
JournalJournal of Nuclear Materials
Volume393
Issue number2
DOIs
Publication statusPublished - 1 Sep 2009
Externally publishedYes

Fingerprint

Nuclear fuels
Vacancies
Creep
Oxygen
Defects
Breeder reactors
defects
Nitrides
nuclear fuels
simulation
Activation energy
Impurities
breeder reactors
oxygen
nitrides
Hot Temperature
activation energy
impurities
energy
predictions

ASJC Scopus subject areas

  • Nuclear and High Energy Physics
  • Materials Science(all)
  • Nuclear Energy and Engineering

Cite this

Implementing first principles calculations of defect migration in a fuel performance code for UN simulations. / Kotomin, E. A.; Mastrikov, Yu A.; Rashkeev, Sergey; Van Uffelen, P.

In: Journal of Nuclear Materials, Vol. 393, No. 2, 01.09.2009, p. 292-299.

Research output: Contribution to journalArticle

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