TY - JOUR
T1 - First-principles study on cerium ion behavior in irradiated cerium dioxide
AU - Iwasawa, Misako
AU - Ohnuma, Toshiharu
AU - Chen, Ying
AU - Kaneta, Yasunori
AU - Geng, Hua Yun
AU - Iwase, Akihiro
AU - Kinoshita, Motoyasu
N1 - Funding Information:
This study was financially supported by the Budget for Nuclear Research of the Ministry of Education, Culture, Sports, Science and Technology, based on the screening and counseling by the Atomic Energy Commission.
PY - 2009/9/1
Y1 - 2009/9/1
N2 - 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.
AB - 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.
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U2 - 10.1016/j.jnucmat.2009.06.026
DO - 10.1016/j.jnucmat.2009.06.026
M3 - Article
AN - SCOPUS:68349090310
VL - 393
SP - 321
EP - 327
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
SN - 0022-3115
IS - 2
ER -