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

doi:10.1021/cm101130a

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

38 Citations (SciVal)

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 language	English
Pages (from-to)	4435-4445
Number of pages	11
Journal	Chemistry of Materials
Volume	22
Issue number	15
DOIs	https://doi.org/10.1021/cm101130a
Publication status	Published - 10 Jul 2010

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10.1021/cm101130a

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title = "A combined total scattering and simulation approach to analyzing defect structure in Bi3YO6",

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.",

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T1 - A combined total scattering and simulation approach to analyzing defect structure in Bi3YO6

AU - Abrahams, I

AU - Liu, X

AU - Hull, S

AU - Norberg, S T

AU - Krok, F

AU - Kozanecka-Szmigiel, A

AU - Islam, M S

AU - Stokes, S J

PY - 2010/7/10

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N2 - 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.

AB - 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.

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

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CHARACTERISATION AND OPTIMISATION OF NEW FLUORITE-RELATED OX IDE ION CONDUCTORS

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

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CHARACTERISATION AND OPTIMISATION OF NEW FLUORITE-RELATED OX IDE ION CONDUCTORS

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