Skip to main content Accessibility help

Calculation of defect formation energies in UO2

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


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.



Hide All
1 Freyss, M., Petit, T., Crocombette, J.-P., J. Nucl. Mater. 347, 44 (2005).
2 Iwasawa, M., Chen, Y., Kaneta, Y., Ohnuma, T., Geng, H., Kinoshita, M., Mater. Trans. 47, 2651 (2006).
3 Nerikar, P., Watanabe, T., Tulenko, J. S., Phillpot, S. R., Sinnott, S. B., J. Nucl. Mater. 384, 61 (2009).
4 Dorado, B., Jomard, G., Freyss, M., Bertolus, M., Phys. Rev. B 82, 035114 (2010).
5 Crocombette, J.-P., Torumba, D., Chartier, A., Phys. Rev. B 83, 184107 (2011).
6 Dorado, B., Andersson, D. A., Stanek, C. R., Bertolus, M., Uberuaga, B. P., Martin, G., Freyss, M., Garcia, P., Phys. Rev. B 86, 035110 (2012).
7 Crocombette, J.-P., Phys. Rev. B 85, 144101 (2012).
8 Dorado, B., Freyss, M., Amadon, B., Bertolus, M., Jomard, G., Garcia, P., J. Phys.: Condens. Matter 25, 333201 (2013).
9 Guéneau, C., Baichi, M., Labroche, D., Chatillon, C., Sundman, B., J. Nucl. Mater. 04, 161 (2002).
10 Na-Phattalung, S., Smith, M. F., Kim, K., Du, M.-H., Wei, S.-H., Zhang, S. B., Limpijumnong, S., Phys. Rev. B 73, 125205 (2006).
11 Pukari, M., Olsson, P., Sandberg, N., J. Nucl. Mater. 438, 7 (2013).
12 Kresse, G., Joubert, D., Phys. Rev. B 59, 1758 (1999).
13 Blöchl, P. E., Phys. Rev. B 50, 17953 (1994).
14 Kresse, G. and Hafner, J., Phys. Rev. B 47, 558 (1993).
15 Kresse, G., Furthmüller, J., Comput. Mater. Sci. 6, 15 (1996).
16 Perdew, J. P., Burke, K., Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).
17 Liechtenstein, A. I., Anisimov, V. I., Zaanen, J., Phys. Rev. B 52, R5467 (1995).
18 Dudarev, S., Manh, D., and Sutton, A., Philos. Mag. Part B 75, 613 (1997).
19 Kotani, A. and Yamazaki, T., Prog. Theor. Phys. Suppl. 108, 117 (1992).
20 Dorado, B., Amadon, B., Freyss, M., Bertolus, M., Phys. Rev. B 79, 235125 (2009).
21 Laskowski, R., Madsen, G. K. H., Blaha, P., Schwarz, K., Phys. Rev. B 69, 140408 (2004).
22 Ikushima, K., Tsutsui, S., Haga, Y., Yasuoka, H., Walstedt, R. E., Masaki, N. M., Nakamura, A., Nasu, S., Onuki, Y., Phys. Rev. B 63, 104404 (2001).
23 Monkhorst, H., Pack, J., Phys. Rev. B 13, 5188 (1976).
24 Wiktor, J., Jomard, G., Torrent, M., Bertolus, M., Phys. Rev. B 87, 235207 (2013).
25 Taylor, S. E., Bruneval, F., Phys. Rev. B 84, 075155 (2011).


Calculation of defect formation energies in UO2

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


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed