Defects and protons in the CaZrO3 perovskite and Ba2In2O5 brownmillerite:: computer modelling and EXAFS studies

被引：29

作者：

Islam, MS ^{[1
]}

Davies, RA

Fisher, CAJ

Chadwick, A

机构：

[1] Univ Surrey, Dept Chem, Guildford GU2 7XH, Surrey, England

[2] Japan Fine Ceram Ctr, Nagoya, Aichi 456, Japan

[3] Univ Kent, Sch Phys Sci, Canterbury CT2 7NR, Kent, England

来源：

SOLID STATE IONICS | 2001年 / 145卷 / 1-4期

关键词：

EXAFS; atomistic simulation; protons; perovskite; brownmillerite;

D O I：

10.1016/S0167-2738(01)00928-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Atomistic computer modelling techniques are used to investigate the substitution of dopants in the CaZrO3 perovskite and the incorporation of protons in the Ba2In2O5 brownmillerite. The defect calculations on CaZrO3 predict that small trivalent cations show Zr-site selectivity with oxygen vacancy compensation, while larger cations show Ca-site selectivity with Ca vacancy compensation. EXAFS experiments on doped CaZrO3 demonstrate Yb and Nd substitution at Zr and Ca sites, respectively, in agreement with the simulations. Finally, several water incorporation reactions in Ba2In2O5 have been examined, including mechanisms involving oxygen interstitial sites. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：333 / 338

页数：6

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