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

被引：21

作者：

Iwasawa, Misako ^{[1
]}

Ohnuma, Toshiharu ^{[1
]}

Chen, Ying ^{[2
]}

Kaneta, Yasunori ^{[2
]}

Geng, Hua-Yun ^{[2
]}

Iwase, Akihiro ^{[3
]}

Kinoshita, Motoyasu ^{[2
,4
,5
]}

机构：

[1] Cent Res Inst Elect Power Ind, Mat Sci Res Lab, Komae, Tokyo 2018511, Japan

[2] Univ Tokyo, Dept Syst Innovat, Bunkyo Ku, Tokyo 1138656, Japan

[3] Osaka Prefecture Univ, Dept Mat Sci, Naka Ku, Sakai, Osaka 5998531, Japan

[4] Cent Res Inst Elect Power Ind, Nucl Technol Res Lab, Komae, Tokyo 2018511, Japan

[5] Japan Atom Energy Agcy, Tokai, Ibaraki 3191195, Japan

来源：

JOURNAL OF NUCLEAR MATERIALS | 2009年 / 393卷 / 02期

关键词：

AUGMENTED-WAVE METHOD; CEO2; SPECTRA;

D O I：

10.1016/j.jnucmat.2009.06.026

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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 trivalent Ce state in cerium dioxide. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：321 / 327

页数：7

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