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Title: Stability and Migration of Charged Oxygen Interstitials in ThO 2 and CeO 2

Density functional theory calculations have been carried out to study the stability and migration of charged oxygen interstitials in ThO 2 and CeO 2. The calculations demonstrate that the oxygen interstitial is likely to lose electrons under p-type conditions and gain electrons under n-type conditions. Neutral and singly positive O–O (1 1 0) split interstitials, and doubly negative octahedral (O 2- octa.) oxygen interstitial are found to be the lowest-energy configurations within a certain Fermi energy range. In both oxides, the 0 0 split is the most mobile, and the migration energies of the split oxygen interstitials in ThO 2 are lower than in CeO 2, indicating higher oxygen interstitial mobility in ThO 2 than in CeO 2.
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Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Materialia; Journal Volume: 61; Journal Issue: 20
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
Country of Publication:
United States
Environmental Molecular Sciences Laboratory