Stability and migration of charged oxygen interstitials in ThO2 and CeO2

H. Y. Xiao; Y. Zhang; W. J. Weber

doi:10.1016/j.actamat.2013.09.001

Stability and migration of charged oxygen interstitials in ThO₂ and CeO₂

H. Y. Xiao
, Y. Zhang
, W. J. Weber

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Abstract

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 Osplit0 and singly positive Osplit+ O-O〈1 1 0〉 split interstitials, and doubly negative octahedral (Oocta.2-) oxygen interstitial are found to be the lowest-energy configurations within a certain Fermi energy range. In both oxides, the Osplit0 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.

Original language	English
Pages (from-to)	7639-7645
Number of pages	7
Journal	Acta Materialia
Volume	61
Issue number	20
DOIs	https://doi.org/10.1016/j.actamat.2013.09.001
State	Published - Dec 2013
Externally published	Yes

Keywords

Charged defect
DFT
Oxygen interstitial
Stability and migration

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10.1016/j.actamat.2013.09.001

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@article{429c124e6a904638a9d286232709f074,

title = "Stability and migration of charged oxygen interstitials in ThO2 and CeO2",

abstract = "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 Osplit0 and singly positive Osplit+ O-O〈1 1 0〉 split interstitials, and doubly negative octahedral (Oocta.2-) oxygen interstitial are found to be the lowest-energy configurations within a certain Fermi energy range. In both oxides, the Osplit0 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.",

keywords = "Charged defect, DFT, Oxygen interstitial, Stability and migration",

author = "Xiao, \{H. Y.\} and Y. Zhang and Weber, \{W. J.\}",

note = "Funding Information: This work was supported as part of the Materials Science of Actinides, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. The theoretical calculations were performed using the supercomputer resources at the Environmental Molecular Sciences Laboratory located at Pacific Northwest National Laboratory, and the National Energy Research Scientific Computing Center located at Lawrence Berkeley National Laboratory.",

year = "2013",

month = dec,

doi = "10.1016/j.actamat.2013.09.001",

language = "English",

volume = "61",

pages = "7639--7645",

journal = "Acta Materialia",

issn = "1359-6454",

publisher = "Acta Materialia Inc",

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TY - JOUR

T1 - Stability and migration of charged oxygen interstitials in ThO2 and CeO2

AU - Xiao, H. Y.

AU - Zhang, Y.

AU - Weber, W. J.

N1 - Funding Information: This work was supported as part of the Materials Science of Actinides, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. The theoretical calculations were performed using the supercomputer resources at the Environmental Molecular Sciences Laboratory located at Pacific Northwest National Laboratory, and the National Energy Research Scientific Computing Center located at Lawrence Berkeley National Laboratory.

PY - 2013/12

Y1 - 2013/12

N2 - 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 Osplit0 and singly positive Osplit+ O-O〈1 1 0〉 split interstitials, and doubly negative octahedral (Oocta.2-) oxygen interstitial are found to be the lowest-energy configurations within a certain Fermi energy range. In both oxides, the Osplit0 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.

AB - 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 Osplit0 and singly positive Osplit+ O-O〈1 1 0〉 split interstitials, and doubly negative octahedral (Oocta.2-) oxygen interstitial are found to be the lowest-energy configurations within a certain Fermi energy range. In both oxides, the Osplit0 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.

KW - Charged defect

KW - DFT

KW - Oxygen interstitial

KW - Stability and migration

UR - https://www.scopus.com/pages/publications/84886261346

U2 - 10.1016/j.actamat.2013.09.001

DO - 10.1016/j.actamat.2013.09.001

M3 - Article

AN - SCOPUS:84886261346

SN - 1359-6454

VL - 61

SP - 7639

EP - 7645

JO - Acta Materialia

JF - Acta Materialia

IS - 20

ER -

Stability and migration of charged oxygen interstitials in ThO₂ and CeO₂

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Keywords

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