Molecular dynamics simulation of the effect of dopant distribution homogeneity on the oxide ion conductivity of Ba-doped LaInO3

被引：14

作者：

Yoon, Mi-Young ^{[1
]}

Hwang, Kuk-Jin ^{[1
,2
]}

Byeon, Dae-Seop ^{[3
]}

Hwang, Hae-Jin ^{[1
]}

Jeong, Seong-Min ^{[2
]}

机构：

[1] Inha Univ, Sch Mat Sci & Engn, Inchon 402751, South Korea

[2] Korea Inst Ceram Engn & Technol, Seoul 153801, South Korea

[3] Yonsei Univ, Dept Mat Sci & Engn, Seoul 120749, South Korea

来源：

JOURNAL OF POWER SOURCES | 2014年 / 248卷

基金：

新加坡国家研究基金会;

关键词：

Molecular dynamics; Oxide ion conductor; Solid oxide fuel cell; Perovskite oxide; Dopant distribution; THERMAL-DECOMPOSITION; STABILIZED ZIRCONIA; LU PEROVSKITES; DIFFUSION; PRECURSORS; BEHAVIOR; LAGAO3;

D O I：

10.1016/j.jpowsour.2013.10.054

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics simulations are conducted to study oxide ion conduction in Ba-doped LaInO3, a type of cubic perovskite oxide. In a previous study, we reported that the Ba dopant forms oxygen vacancies and narrow bottlenecks that function as a barrier to the movement of oxide ions. In this further study, we analyze the effects of dopant distribution on the oxide ion conductivity in Ba-doped LaInO3. The results show that the ionic conductivity of Ba-doped LaInO3 is strongly dependent on the dopant distribution. The Ba-rich region plays a crucial role in decreasing the ionic conductivity. Consequently, a homogeneous dopant distribution without a Ba-rich region is estimated to improve the ionic conductivity of Ba-doped LaInO3. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：1085 / 1089

页数：5

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