Title: First-principles Modeling of Defects in Advanced Nuclear Fuels
Authors: KOTOMIN EugeneMASTRIKOV Y.ZHUKOVSKII Y.VAN UFFELEN PAULRONDINELLA VINCENZO
Citation: Physica Status Solidi C vol. 4 no. 3 p. 1193-1196
Publisher: WILEY-VCH Verlag Gmbh & Co
Publication Year: 2007
JRC Publication N°: JRC37153
URI: http://publications.jrc.ec.europa.eu/repository/handle/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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