کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1446184 | 988601 | 2013 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Stability and migration of charged oxygen interstitials in ThO2 and CeO2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 61, Issue 20, December 2013, Pages 7639–7645
Journal: Acta Materialia - Volume 61, Issue 20, December 2013, Pages 7639–7645
نویسندگان
H.Y. Xiao, Y. Zhang, W.J. Weber,