A Combined Total Scattering and Simulation Approach to Analyzing Defect Structure in Bi3YO6
Artikel i vetenskaplig tidskrift, 2010

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.

conductivity

bismuth oxide

fuel-cells

solid

system bi2o3-y2o3

oxide-ion conductors

crystal-structure

electrolytes

delta-phase

delta-bi2o3

computational simulations

Författare

I. Abrahams

School of Biological and Chemical Sciences Queen Mary University of London

X. Liu

School of Biological and Chemical Sciences Queen Mary University of London

S. Hull

ISIS Facility

Stefan Norberg

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

F. Krok

Politechnika Warszawska

A. Kozanecka-Szmigiel

Politechnika Warszawska

M. S. Islam

University of Bath

S. J. Stokes

University of Bath

Chemistry of Materials

0897-4756 (ISSN) 1520-5002 (eISSN)

Vol. 22 4435-4445

Ämneskategorier

Kemi

DOI

10.1021/cm101130a