Oxygen grain-boundary diffusion in (La,Sr)FeO<sub>3−<i>δ</i></sub> perovskite-oxides probed by molecular-dynamics simulations

Bonkowski, Alexander; Kilner, John A.; De Souza, Roger A.

doi:10.1039/d3lf00263b

RSC Appl. Interfaces

2024

DOI: 10.1039/d3lf00263b

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Oxygen grain-boundary diffusion in (La,Sr)FeO_3−δ perovskite-oxides probed by molecular-dynamics simulations

Alexander Bonkowski,

John A. Kilner,

Roger A. De Souza

Abstract: Faster grain-boundary diffusion of oxygen has been observed experimentally in polycrystalline samples of Fe-based perovskite oxides at low temperatures, but this behaviour is at present not well understood. In our...

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Revealing Local Grain Boundary Chemistry and Correlating it with Local Mass Transport in Mixed‐Conducting Perovskite Electrodes

Sha,

Douglas,

Yedra

et al. 2024

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Grain boundary (GB) mass transport, and chemistry exert a pronounced influence on both the performance and stability of electrodes for solid oxide electrochemical cells. Lanthanum strontium cobalt ferrite (LSCF6428) is applied as a model mixed ionic and electronic conducting (MIEC) perovskite oxide. The cation‐vacancy distribution at the GBs is studied at both single and multi‐grain scales using high‐resolution characterization techniques and computational approaches. The accumulation of oxygen vacancies () in the GB region, rather than necessarily at the GB core, results in an enhancement of the oxygen diffusivity by 3 – 4 orders of magnitude along the GBs (Dgb). At 350 °C, the oxygen tracer diffusion coefficient (D*) is measured as 2.5 × 10−14 cm2 s−1. The Dgb is determined to be 2.8 × 10−10 cm2 s−1 assuming a crystallographic GB width (δcrystal) of 1 nm, and 2.5 × 10−11 cm2 s−1 using a chemically measured δchem of 11.10 nm by atom probe tomography (APT). The origin of the concomitant changes in the cation composition is also investigate. In addition to the host cations, strong Na segregation is detected at all the GBs examined. Despite the low (ppm) level of this impurity, its presence can affect the space charge potential (Φ0). This, in turn, will influence the evolution of GB chemistry.

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Revealing Local Grain Boundary Chemistry and Correlating it with Local Mass Transport in Mixed‐Conducting Perovskite Electrodes

Sha,

Douglas,

Yedra

et al. 2024

Small

View full text Add to dashboard Cite

show abstract

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Oxygen grain-boundary diffusion in (La,Sr)FeO_3−δ perovskite-oxides probed by molecular-dynamics simulations

Abstract: Faster grain-boundary diffusion of oxygen has been observed experimentally in polycrystalline samples of Fe-based perovskite oxides at low temperatures, but this behaviour is at present not well understood. In our...

Cited by 1 publication

References 69 publications

Revealing Local Grain Boundary Chemistry and Correlating it with Local Mass Transport in Mixed‐Conducting Perovskite Electrodes

Revealing Local Grain Boundary Chemistry and Correlating it with Local Mass Transport in Mixed‐Conducting Perovskite Electrodes

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Oxygen grain-boundary diffusion in (La,Sr)FeO3−δ perovskite-oxides probed by molecular-dynamics simulations

Abstract: Faster grain-boundary diffusion of oxygen has been observed experimentally in polycrystalline samples of Fe-based perovskite oxides at low temperatures, but this behaviour is at present not well understood. In our...

Cited by 1 publication

References 69 publications

Revealing Local Grain Boundary Chemistry and Correlating it with Local Mass Transport in Mixed‐Conducting Perovskite Electrodes

Revealing Local Grain Boundary Chemistry and Correlating it with Local Mass Transport in Mixed‐Conducting Perovskite Electrodes

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Oxygen grain-boundary diffusion in (La,Sr)FeO_3−δ perovskite-oxides probed by molecular-dynamics simulations