First-principles Modeling of Defects in Advanced Nuclear Fuels

KOTOMIN, Eugene; MASTRIKOV, Y.; ZHUKOVSKII, Y.; VAN, UFFELEN Paul; RONDINELLA, Vincenzo

doi:10.1002/pssc.200673759

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First-principles Modeling of Defects in Advanced Nuclear Fuels

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.

KOTOMIN Eugene; MASTRIKOV Y.; ZHUKOVSKII Y.; VAN UFFELEN Paul; RONDINELLA Vincenzo;

2007-04-24

WILEY-VCH Verlag Gmbh & Co

JRC37153

https://publications.jrc.ec.europa.eu/repository/handle/JRC37153,

10.1002/pssc.200673759,

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