Cation vacancy energetics in the gadolinium titanate/zirconate system
Journal Article
·
· Journal of the American Ceramic Society
Atomistic simulations of coupled anion/cation disorder in the pyrochlore structure of Gd{sub 2}(Zr{sub x}Ti{sub 1{minus}x}){sub 2}O{sub 7} show that homoatomic cation vacancy migration energies range from 3.8 to 7.9 eV, and increase with the addition of anion defects. For ordered materials, the energies for heteroatomic Ti or Zr vacancy migrations to Gd sites are 1.4 and 1.9 eV, respectively, but the addition of neighboring oxygen defects generally reduces these energies to less than 1 eV. The heteroatomic migration of Gd vacancies to Ti or Zr sites remains rather large ({gt}2.7 eV) even with the presence of oxygen defects.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US)
- OSTI ID:
- 20002057
- Journal Information:
- Journal of the American Ceramic Society, Journal Name: Journal of the American Ceramic Society Journal Issue: 11 Vol. 82; ISSN JACTAW
- Country of Publication:
- United States
- Language:
- English
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