Effect of A-site cation disorder on oxygen diffusion in perovskite-type Ba0.5Sr0.5Co1-xFexO2.5

被引：25

作者：

Shiiba, Hiromasa ^{[1
]}

Bishop, Clare L. ^{[3
]}

Rushton, Michael J. D. ^{[3
]}

Nakayama, Masanobu ^{[1
,2
]}

Nogami, Masayuki ^{[1
]}

Kilner, John A. ^{[3
]}

Grimes, Robin W. ^{[3
]}

机构：

[1] Nagoya Inst Technol, Dept Mat Sci & Engn, Nagoya, Aichi 4668555, Japan

[2] Japan Sci & Technol Agcy, PRESTO, Kawaguchi, Saitama 3320012, Japan

[3] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

来源：

JOURNAL OF MATERIALS CHEMISTRY A | 2013年 / 1卷 / 35期

关键词：

TOTAL-ENERGY CALCULATIONS; STRUCTURAL-PROPERTIES; CRYSTAL-STRUCTURE; CHARGE-DENSITY; BA0.5SR0.5CO0.8FE0.2O3-DELTA; SIMULATION; DIFFRACTION; PERFORMANCE; STABILITY; MIGRATION;

D O I：

10.1039/c3ta10382j

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 of the effect of A-site cation disorder on oxygen diffusion in (Ba0.5Sr0.5)CoO2.5, (Ba0.5Sr0.5)FeO2.5 and (Ba0.5Sr0.5)Co0.8Fe0.2O2.5 were conducted to understand the oxygen diffusion mechanism. The diffusion coefficients of oxygen were strongly dependent upon the degree of A-site Ba/Sr cation ordering. The oxygen diffusion coefficient decreased and the oxygen diffusion activation energy increased with Ba/Sr cation ordering in the alternating (001) layers of the perovskite structure. The ordering of Ba/Sr cations also caused oxygen/vacancy ordering. In particular, vacancy location in the oxygen layers parallel to the Ba-rich layers significantly increased oxygen diffusivity in BSCF-related materials.

引用

页码：10345 / 10352

页数：8

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