A combined total scattering and simulation approach to analyzing defect structure in Bi3YO6

I Abrahams, X Liu, S Hull, S T Norberg, F Krok, A Kozanecka-Szmigiel, M S Islam, S J Stokes

Research output: Contribution to journalArticle

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Abstract

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.
Original languageEnglish
Pages (from-to)4435-4445
Number of pages11
JournalChemistry of Materials
Volume22
Issue number15
DOIs
Publication statusPublished - 10 Jul 2010

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Defect structures
Neutron scattering
Oxides
Scattering
Ions
Rietveld method
Angular distribution
Solid electrolytes
Structural analysis
Vacancies
Distribution functions
Electric properties
Spectroscopy
Temperature

Cite this

Abrahams, I., Liu, X., Hull, S., Norberg, S. T., Krok, F., Kozanecka-Szmigiel, A., ... Stokes, S. J. (2010). A combined total scattering and simulation approach to analyzing defect structure in Bi3YO6. Chemistry of Materials, 22(15), 4435-4445. https://doi.org/10.1021/cm101130a

A combined total scattering and simulation approach to analyzing defect structure in Bi3YO6. / Abrahams, I; Liu, X; Hull, S; Norberg, S T; Krok, F; Kozanecka-Szmigiel, A; Islam, M S; Stokes, S J.

In: Chemistry of Materials, Vol. 22, No. 15, 10.07.2010, p. 4435-4445.

Research output: Contribution to journalArticle

Abrahams, I, Liu, X, Hull, S, Norberg, ST, Krok, F, Kozanecka-Szmigiel, A, Islam, MS & Stokes, SJ 2010, 'A combined total scattering and simulation approach to analyzing defect structure in Bi3YO6', Chemistry of Materials, vol. 22, no. 15, pp. 4435-4445. https://doi.org/10.1021/cm101130a
Abrahams I, Liu X, Hull S, Norberg ST, Krok F, Kozanecka-Szmigiel A et al. A combined total scattering and simulation approach to analyzing defect structure in Bi3YO6. Chemistry of Materials. 2010 Jul 10;22(15):4435-4445. https://doi.org/10.1021/cm101130a
Abrahams, I ; Liu, X ; Hull, S ; Norberg, S T ; Krok, F ; Kozanecka-Szmigiel, A ; Islam, M S ; Stokes, S J. / A combined total scattering and simulation approach to analyzing defect structure in Bi3YO6. In: Chemistry of Materials. 2010 ; Vol. 22, No. 15. pp. 4435-4445.
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