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Calculation of defect formation energies in UO2

  • Julia Wiktor (a1), Emerson Vathonne (a1), Michel Freyss (a1), Gérald Jomard (a1) and Marjorie Bertolus (a1)...

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.

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Calculation of defect formation energies in UO2

  • Julia Wiktor (a1), Emerson Vathonne (a1), Michel Freyss (a1), Gérald Jomard (a1) and Marjorie Bertolus (a1)...

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