First Principles Study of Point Defects in Uranium Dioxide


Article Preview

To clarify the origin of a characteristic fine grain structure formed under the high burn-up of the nuclear fuel, the comprehensive first-principles calculations for UO2 containing various types of point defect have been performed by the PAW-GGA+U with lattice relaxation for supercells containing 1, 2 and 8 unit cells of UO2. The electronic structure, the atomic displacement and the defect formation energies of defective systems are obtained, and the effects of supercell size on these properties are discussed. Based on this relatively high precise self-consistent formation energies dataset, thermodynamic properties of various types of point defects in UO2 are further investigated in the framework of the point defects model.



Materials Science Forum (Volumes 561-565)

Main Theme:

Edited by:

Young Won Chang, Nack J. Kim and Chong Soo Lee




Y. Chen et al., "First Principles Study of Point Defects in Uranium Dioxide", Materials Science Forum, Vols. 561-565, pp. 1971-1974, 2007

Online since:

October 2007




[1] T. Sonoda, M. Kinoshita, I. L. F. Ray, T. Wissb, H. Thiele, D. Pellottiero, V. V. Rondinella and Hj. Matzke: Nucl. Instr. and Meth. B 191(2002), p.622.

[2] T. Petit, C. Lemaignan, F. Jollet, B. Bigot and A. Pasturel: Philos. Mag. 77(1998), p.779.

[3] T. Petit, G. Jomard, C. Lemaignan, B. Bigot and A. Pasturel: J. Nucl. Mater. 275(1999), p.119.

[4] J. P. Crocombette, F. Jollet, L. Thien Nga and T. Petit: Phys. Rev. B 64(2001), p.104107.

[5] M. Freyss, T. Petit and J. P. Crocombette: J. Nucl. Mater. 347 (2005), p.44.

[6] M. Iwasawa, Y. Chen et al., Materials Transactions 47 (2006), p.2651.

[7] Y. Chen, et al., International Meeting on the Topic of First Principles Calculations of Nuclear Fuels, ITU, March 5-6 (2007).

[9] A. I. Liechtenstein, V. I. Anisimov and J. Zaane: Phys. Rev. B 52(1995), p. R5467.

[10] S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys and A. P. Sutton: Phys. Rev. B 57(1998), p.1505.

[11] B. C. Frazer, G. Shirane, D. E. Cox and C. E. Olsen: Phys. Rev. 140(1965), p. A1448.

[12] P. E. Blöchl: Phys. Rev. B 50(1994), p.17953.

[13] G. Kresse and J. Joubert: Phys. Rev. B 59(1999), p.1758.

[14] J. P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. 77(1996), p.3865.

[15] Hj, Matzke, J. Chem. Soc., Faraday Trans. 2 83 (1987), p.1121.

[16] B. T. M. Willis, Proc. Br. Ceram. Soc. 1 81964), p.9 Fig. 3 Variation of the point defects concentration in UO2+x with respect to deviation from stoichiometry x. Fig. 4 Variation of solution energy with respect to deviation from stoichiometry x.