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A位共掺杂对(BaSr)LaInO结构和氧离子电导率的影响：分子动力学研究

The Effect of Co-Doping at the A-Site on the Structure and Oxide Ion Conductivity in (BaSr)LaInO: A Molecular Dynamics Study.

作者信息

Hwang Kuk-Jin, Hwang Hae-Jin, Lee Myung-Hyun, Jeong Seong-Min, Shin Tae Ho

机构信息

Energy & Environmental Division, Korea Institute of Ceramic Engineering and Technology, 101 Soho-ro, Jinju-si, Gyeongsangnam-do 52851, Korea.

School of Materials Science and Engineering, Inha University, 100 Inha-ro, Michuhol-gu, Incheon 22212, Korea.

出版信息

Materials (Basel). 2019 Nov 13;12(22):3739. doi: 10.3390/ma12223739.

DOI:10.3390/ma12223739
PMID:31766176
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6888261/
Abstract

A molecular dynamics simulation was used to investigate the structural and transport properties of a (BaSr)LaInO (x = 0, 0.1, 0.2) oxygen ion conductor. Previous studies reported that the ionic conductivity of Ba-doped LaInO 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 LaInO perovskite oxide. The results show that the ionic conductivity of (BaSr)LaInO 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.

摘要

采用分子动力学模拟研究了（BaSr）LaInO（x = 0、0.1、0.2）氧离子导体的结构和传输性质。先前的研究报道，Ba掺杂的LaInO的离子电导率降低，因为Ba掺杂剂在晶格中形成了狭窄的氧路径，这可能会阻碍氧离子的扩散。在本研究中，我们揭示了通过在LaInO钙钛矿氧化物的La位点上进行Ba和Sr共掺杂来提高离子电导率的机制。结果表明，（BaSr）LaInO的离子电导率随着Sr离子数量的增加而增加，因为含有Sr离子的氧扩散路径的临界半径比含有Ba离子的氧扩散路径的临界半径大。径向分布函数（RDF）计算表明，含Sr离子的组合物中的峰高较低且变宽，这意味着氧离子很容易移动到其他氧位点。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/21fe6fda5810/materials-12-03739-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/dc37e6780d61/materials-12-03739-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/fa8ebda40e8d/materials-12-03739-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/5ce05d33b59a/materials-12-03739-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/27caf4d89a56/materials-12-03739-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/0ca45a7f2ed6/materials-12-03739-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/2e1c2a6b5d9a/materials-12-03739-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/21fe6fda5810/materials-12-03739-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/dc37e6780d61/materials-12-03739-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/fa8ebda40e8d/materials-12-03739-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/5ce05d33b59a/materials-12-03739-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/27caf4d89a56/materials-12-03739-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/0ca45a7f2ed6/materials-12-03739-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/2e1c2a6b5d9a/materials-12-03739-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/93c7/6888261/21fe6fda5810/materials-12-03739-g007.jpg

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本文引用的文献

1
Molecular Dynamics Simulation of Oxygen Ion Conduction in Orthorhombic Perovskite Ba-Doped LaInO3 Using Cubic and Orthorhombic Model.使用立方和正交模型对正交钙钛矿型掺钡LaInO₃中氧离子传导的分子动力学模拟
J Nanosci Nanotechnol. 2015 Nov;15(11):8947-50. doi: 10.1166/jnn.2015.11540.
2
EXAFS study of crystal structures of (Ba1-xLax)2In2O5+x and their oxide ion conductivity.（Ba1-xLax）2In2O5+x晶体结构的扩展X射线吸收精细结构研究及其氧离子电导率
J Synchrotron Radiat. 2001 Mar 1;8(Pt 2):857-9. doi: 10.1107/s090904950002094x.
3
Structural changes accompanying densification of random hard-sphere packings.
伴随随机硬球堆积致密化的结构变化。
Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 1993 Jun;47(6):3975-3984. doi: 10.1103/physreve.47.3975.