J. Phys. Soc. Jpn. 75S (2006) pp. 143-145 |Previous Article| |Next Article| |Table of Contents|
|Full Text PDF: FREE (734K)|
Proc. of 5th Int. Symposium on ASR-WYP-2005 – Advances in the Physics and Chemistry of Actinide Compounds –
Defect Structure of Nonstoichiometric Plutonium Oxide
1The Oarai Branch, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313
2Institute for Materials Research, Tohoku University, Katahira 2-1-1, Aoba-ku, Sendai 980-8577
3Japan Nuclear Cycle Development Institute Tokai, 4-33 Tokai-Mura, Ibaraki 319-1194
4Energy & Industrial Systems Dept., CRC Solutions Corp., 2-7-5 Minamisuna, Koto-ku, Tokyo 136-8581
The first-principles plane-wave pseudopotential calculations have been done to evaluate the electronic structures, structural optimization, and formation energy of point defect in plutonium dioxide. The electron density of state and the charge density near the oxygen vacancy have been analyzed. The calculation results show that only the nearest neighbor plutonium atoms are affected by the oxygen vacancy. This agrees with the following picture used in the classical defect chemistry, that is, the oxygen has two electrons provide by plutonium, which are left behind when an oxygen atom is leaving lattice position. These two electrons are localized on two plutonium atoms, turning Pu+4 into Pu+3.
- M. Kato, T. Tamura, K. Konashi and S. Aono: J. Nucl. Mater. 344 (2005) 235.
- M. Stan and P. Cristea: Trans. Am. Nucl. Soc. 91 (2004) 491.
- N. V. Skorodumova, S. I. Simak, B. I. Lundqvist, I. A. Abrikosov and B. Johansson:
Phys. Rev. Lett. 89 (2002) 166601[APS].
- M. Nolan, S. Grigoleit, D. C. Sayle, S. C. Parker and G. W. Watson:
Surf. Sci. 576 (2005) 217[CrossRef].
- G. Kresse and J. Furthmüller:
Phys. Rev. B 54 (1996) 11169[APS].
- S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys and A. P. Sutton:
Phys. Rev. B 57 (1998) 1505[APS].