Calculation of defect formation energies in UO2
Keyword(s):
ABSTRACTWe 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.
2016 ◽
Vol 31
(17)
◽
pp. 2695-2705
◽
2009 ◽
Vol 45
(1)
◽
pp. 89-93
◽
2018 ◽
Vol 509
◽
pp. 158-161
◽
2019 ◽
Vol 8
(3)
◽
pp. 2741-2746
Keyword(s):
1998 ◽
Vol 10
(6)
◽
pp. 1109-1124
◽
2018 ◽
Vol 38
(4)
◽
pp. 2074-2089
◽