期刊
ACTA MATERIALIA
卷 61, 期 20, 页码 7639-7645出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2013.09.001
关键词
DFT; Charged defect; Oxygen interstitial; Stability and migration
资金
- Materials Science of Actinides, an Energy Frontier Research Center
- US Department of Energy, Office of Science, Office of Basic Energy Sciences
Density functional theory calculations have been carried out to study the stability and migration of charged oxygen interstitials in ThO2 and CeO2. The calculations demonstrate that the oxygen interstitial is likely to lose electrons under p-type conditions and gain electrons under n-type conditions. Neutral (O-split(0)) and singly positive (O-split(+)) O-O < 1 1 0 > split interstitials, and doubly negative octahedral (O-octa.(2-)) oxygen interstitial are found to be the lowest-energy configurations within a certain Fermi energy range. In both oxides, the O-split(0) is the most mobile, and the migration energies of the split oxygen interstitials in ThO2 are lower than in CeO2, indicating higher oxygen interstitial mobility in ThO2 than in CeO2. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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