6533b7d7fe1ef96bd12682c1
RESEARCH PRODUCT
First‐principles modelling of defects in advanced nuclear fuels
Eugene A. KotominEugene A. KotominP. Van UffelenYu. F. ZhukovskiiVincenzo V. RondinellaYu. A. Mastrikovsubject
ChemistryNanotechnologyRedistribution (chemistry)Atomic chargeNitrideCondensed Matter PhysicsMolecular physicsCrystallographic defectElectronic densitydescription
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)
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-03-01 | physica status solidi c |