First-principles study on cerium ion behavior in irradiated cerium dioxide

Misako Iwasawa; Toshiharu Ohnuma; Ying Chen; Yasunori Kaneta; Hua Yun Geng; Akihiro Iwase; Motoyasu Kinoshita

doi:10.1016/j.jnucmat.2009.06.026

First-principles study on cerium ion behavior in irradiated cerium dioxide

Misako Iwasawa, Toshiharu Ohnuma, Ying Chen, Yasunori Kaneta, Hua Yun Geng, Akihiro Iwase, Motoyasu Kinoshita

Research output: Contribution to journal › Article

17 Citations (Scopus)

Abstract

In order to clarify, from the electronic structure, the origin of the appearance of the tri-valent Ce state in irradiated cerium dioxide with swift heavy ions, we performed comprehensive first-principles calculations on various defective structures in cerium dioxide. The calculated results show that an oxygen mono-vacancy or an oxygen Frenkel pair can induce two tri-valent Ce states neighboring the oxygen vacancy. The calculation of the oxygen Frenkel pair further reveals that an interstitial oxygen atom that moves from the lattice position and an oxygen atom on the lattice can form a dimer that behaves as an oxygen molecule of negative di-valence. This bonding state can also produce excess electrons and the tri-valent Ce state in cerium dioxide.

Original language	English
Pages (from-to)	321-327
Number of pages	7
Journal	Journal of Nuclear Materials
Volume	393
Issue number	2
DOIs	https://doi.org/10.1016/j.jnucmat.2009.06.026
Publication status	Published - 2009 Sep 1
Externally published	Yes

ASJC Scopus subject areas

Nuclear and High Energy Physics
Materials Science(all)
Nuclear Energy and Engineering

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Iwasawa, M., Ohnuma, T., Chen, Y., Kaneta, Y., Geng, H. Y., Iwase, A., & Kinoshita, M. (2009). First-principles study on cerium ion behavior in irradiated cerium dioxide. Journal of Nuclear Materials, 393(2), 321-327. https://doi.org/10.1016/j.jnucmat.2009.06.026

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AU - Iwasawa, Misako

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AU - Geng, Hua Yun

AU - Iwase, Akihiro

AU - Kinoshita, Motoyasu

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