Author: Vincenzo V. Rondinella

0000000000297125

AUTHOR

Vincenzo V. Rondinella

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First‐principles modelling of defects in advanced nuclear fuels

2007

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)

ChemistryNanotechnologyRedistribution (chemistry)Atomic chargeNitrideCondensed Matter PhysicsMolecular physicsCrystallographic defectElectronic densityphysica status solidi c

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