EC Institute for Transuranium Elements (ITU, Karlsruhe, Germany),  Service Contract 211424-2008-04 F1ED KAD LV
"First principles modelling of defects and He in MOX fuel"

Dates: 01.03.2009.- 30. 02.2010.
Responsible person: Dr E. Kotomin
Tel. 67187480 


The present project aims at detailed theoretical modelling of point defects and He in advanced nitride nuclear fuels based on (U,Pu)O2 solid solution known as MOX. This is needed for an experimental design and safety analysis of nuclear fuel rods to be obtained with the TRANSURANUS code. More precisely, radiation defects and common impurities will be modelled at the ab initio level using modern methods of quantum chemistry combined with the higher capacity of parallel calculations. The focus will be placed on a study of defect migration energies, as well as defect solubility under different conditions in nitride matrices and on understanding the nitride fuel oxidation mechanisms. These theoretical activities are accompanying resumed ITU experimental studies on design and characterization of nitride fuels and are necessary for interpretation of the relevant experimental data