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Calculation of defect formation energies in UO2

Published online by Cambridge University Press:  30 January 2014

Julia Wiktor ,
Emerson Vathonne ,
Michel Freyss ,
Gérald Jomard  and
Marjorie Bertolus
Julia Wiktor
Affiliation:
CEA, DEN, DEC, Centre de Cadarache, 13108, Saint-Paul-lez-Durance, France
Emerson Vathonne
Affiliation:
CEA, DEN, DEC, Centre de Cadarache, 13108, Saint-Paul-lez-Durance, France
Michel Freyss
Affiliation:
CEA, DEN, DEC, Centre de Cadarache, 13108, Saint-Paul-lez-Durance, France
Gérald Jomard
Affiliation:
CEA, DEN, DEC, Centre de Cadarache, 13108, Saint-Paul-lez-Durance, France
Marjorie Bertolus
Affiliation:
CEA, DEN, DEC, Centre de Cadarache, 13108, Saint-Paul-lez-Durance, France
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Abstract

We present a physically justified formalism for the calculation of defect formation energies in UO2. The accessible ranges of chemical potentials of the two components U and O are calculated using the U-O experimental phase diagram and a constraint on the formation energies of vacancies. We then apply this formalism to the DFT+U investigation of the monovacancies and monointerstitials in UO2.

The results of the most stable charge states of these defects are consistent with a strongly ionic system. Calculations predict similarly low formation energies for $V_U^{4 - }$ and $I_O^{2 - }$ in hyperstoichiometric UO2.

Keywords

defectselectronic structureactinide

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Articles
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MRS Online Proceedings Library (OPL) , Volume 1645: Symposium EE/ZZ – Advanced Materials in Extreme Environments , 2014 , mrsf13-1645-ee04-05
Copyright
Copyright © Materials Research Society 2014 

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