A kinetic Monte Carlo study of proton diffusion in disordered perovskite structured lattices based on first-principles calculations

被引：77

作者：

Björketun, ME ^{[1
]}

Sundell, PG ^{[1
]}

Wahnström, G ^{[1
]}

Engberg, D ^{[1
]}

机构：

[1] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

来源：

SOLID STATE IONICS | 2005年 / 176卷 / 39-40期

关键词：

proton conductors; perovskite oxides; BaZrO3; jump-diffusion; kinetic Monte Carlo; KMC; first-principles calculations; DFT;

D O I：

10.1016/j.ssi.2005.09.044

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：

A jump-diffusion model is introduced to describe proton diffusion in cubic perovskites. It is solved using both an analytical matrix approach and kinetic Monte Carlo simulations. The model is applied to In-doped BaZrO3 and we use first-principles calculations to determine binding energies and diffusion barriers. We find that dopants act as traps and reduce the diffusion coefficient with about one order of magnitude at T=600 K. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：3035 / 3040

页数：6

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