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

研究成果: Article査読

19 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)321-327
ページ数7
ジャーナルJournal of Nuclear Materials
393
2
DOI
出版ステータスPublished - 2009 9 1
外部発表はい

ASJC Scopus subject areas

  • 核物理学および高エネルギー物理学
  • 材料科学(全般)
  • 原子力エネルギーおよび原子力工学

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