A Combined Total Scattering and Simulation Approach to Analyzing Defect Structure in Bi3YO6

被引：36

作者：

Abrahams, Isaac ^{[1
]}

Liu, Xi ^{[1
]}

Hull, Stephen ^{[2
]}

Norberg, Stefan T. ^{[2
,3
]}

Krok, Franciszek ^{[4
]}

Kozanecka-Szmigiel, Anna ^{[4
]}

Islam, M. Saiful ^{[5
]}

Stokes, Stephen J. ^{[5
]}

机构：

[1] Queen Mary Univ London, Ctr Mat Res, Sch Biol & Chem Sci, London E1 4NS, England

[2] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

[3] Chalmers, Dept Chem & Biol Engn, SE-41296 Gothenburg, Sweden

[4] Warsaw Univ Technol, Fac Phys, PL-00662 Warsaw, Poland

[5] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England

来源：

CHEMISTRY OF MATERIALS | 2010年 / 22卷 / 15期

基金：

瑞典研究理事会; 英国工程与自然科学研究理事会; 英国科学技术设施理事会;

关键词：

OXIDE-ION CONDUCTORS; BISMUTH OXIDE; COMPUTATIONAL SIMULATIONS; SOLID ELECTROLYTES; SYSTEM BI2O3-Y2O3; CRYSTAL-STRUCTURE; DELTA-PHASE; FUEL-CELLS; DELTA-BI2O3; CONDUCTIVITY;

D O I：

10.1021/cm101130a

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：

The defect structure and electrical properties of the fast oxide ion-conducting solid electrolyte delta-Bi3YO6 have been studied using a combination of total neutron scattering analysis, energy minimization methods, and AC impedance spectroscopy. Conventional structural analysis using the Rietveld method reveals the oxide ions to be distributed over three crystallographic sites at room temperature, with a small change in this distribution at 800 degrees C. Analysis of short-range correlations using a total neutron scattering approach yields information on Bi and Y coordination environments. Careful analysis of the angular distribution functions derived from reverse Monte Carlo modeling of the total scattering data reveals physical evidence for a predominance of < 110 > vacancy ordering in this system. This ordering is confirmed as the lowest energy configuration in parallel energy minimization simulations.

引用

页码：4435 / 4445

页数：11

共 56 条

[1] Correlation of defect structure and ionic conductivity in δ-phase solid solutions in the Bi3NbO7-Bi3YO6 system [J].