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|Title:||First-principles Modeling of Defects in Advanced Nuclear Fuels|
|Authors:||KOTOMIN Eugene; MASTRIKOV Y.; ZHUKOVSKII Y.; VAN UFFELEN PAUL; RONDINELLA VINCENZO|
|Citation:||Physica Status Solidi C vol. 4 no. 3 p. 1193-1196|
|Publisher:||WILEY-VCH Verlag Gmbh & Co|
|JRC Publication N°:||JRC37153|
|Type:||Articles in Journals|
|Abstract:||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.|
|JRC Institute:||Institute for Transuranium Elements|
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