0000000000297124
AUTHOR
P. Van Uffelen
showing 2 related works from this author
First‐principles modelling of defects in advanced nuclear fuels
2007
In this paper we present and discuss the results of first first-principle modelling of point defects in nitride nuclear fuels. Calculations have been performed using the VASP computer code combined with supercells containing up to 250 atoms. The effective atomic charges, the electronic density redistribution, atomic displacements around U and N vacancies and their formation energies are discussed. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Implementing first principles calculations of defect migration in a fuel performance code for UN simulations
2009
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 t…