Defect, protons and conductivity in brownmillerite-structured Ba2In2O5

被引：86

作者：

Fisher, CAJ

Islam, MS

机构：

[1] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

[2] Univ Surrey, Dept Chem, Guildford GU2 5XH, Surrey, England

来源：

SOLID STATE IONICS | 1999年 / 118卷 / 3-4期

关键词：

atomistic simulation; barium indate; brownmillerite; oxide ion conductivity; proton;

D O I：

10.1016/S0167-2738(98)00391-9

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：

Defect energetics of Ba2In2O5 have been investigated by atomistic modelling techniques with emphasis on different modes of conductivity. Oxygen Frenkel pairs were found to be the most energetically favourable intrinsic defects and are responsible for oxide ion conductivity in the orthorhombic structure. Formation energies of electronic species suggest that Ba2In2O5 will oxidize readily to produce positive holes. Energies of proton incorporation reveal that Ba2In2O5 should also exhibit reasonable proton conductivity in moist atmospheres. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：355 / 363

页数：9

共 27 条

[1] STATIC LATTICE SIMULATION OF STRUCTURE AND TRANSPORT IN SUPERIONIC CONDUCTORS [J].