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Open AccessArticle

The Effect of Co-Doping at the A-Site on the Structure and Oxide Ion Conductivity in (Ba0.5−xSrx)La0.5InO3−δ: A Molecular Dynamics Study

1
Energy & Environmental Division, Korea Institute of Ceramic Engineering and Technology, 101 Soho-ro, Jinju-si, Gyeongsangnam-do 52851, Korea
2
School of Materials Science and Engineering, Inha University, 100 Inha-ro, Michuhol-gu, Incheon 22212, Korea
*
Authors to whom correspondence should be addressed.
Materials 2019, 12(22), 3739; https://doi.org/10.3390/ma12223739
Received: 15 October 2019 / Revised: 7 November 2019 / Accepted: 8 November 2019 / Published: 13 November 2019
(This article belongs to the Special Issue Molecular Dynamics in Nanomaterials and Nanofluids)
A molecular dynamics simulation was used to investigate the structural and transport properties of a (Ba0.5−xSrx)La0.5InO3−δ (x = 0, 0.1, 0.2) oxygen ion conductor. Previous studies reported that the ionic conductivity of Ba-doped LaInO3 decreases because Ba dopant forms a narrow oxygen path in the lattice, which could hinder the diffusion of oxygen ions. In this study, we reveal the mechanism to improve ionic conductivity by Ba and Sr co-doping on an La site in LaInO3 perovskite oxide. The results show that the ionic conductivity of (Ba0.5−xSrx)La0.5InO3−δ increases with an increasing number of Sr ions because oxygen diffusion paths which contain Sr ions have a larger critical radius than those containing Ba ions. The radial distribution function (RDF) calculations show that the peak heights in compositions including Sr ions were lower and broadened, meaning that the oxygen ions moved easily into other oxygen sites. View Full-Text
Keywords: oxide ion conductivity; perovskite oxide; molecular dynamics simulation; ceramics electrolyte oxide ion conductivity; perovskite oxide; molecular dynamics simulation; ceramics electrolyte
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Hwang, K.-J.; Hwang, H.-J.; Lee, M.-H.; Jeong, S.-M.; Shin, T.H. The Effect of Co-Doping at the A-Site on the Structure and Oxide Ion Conductivity in (Ba0.5−xSrx)La0.5InO3−δ: A Molecular Dynamics Study. Materials 2019, 12, 3739.

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