期刊
SOLID STATE IONICS
卷 215, 期 -, 页码 16-23出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.ssi.2012.03.014
关键词
YSZ; DFT; Defect; Phase transition
资金
- DOE EFRC [DE-SC0001061]
- University of South Carolina
Using first-principles calculations, we have carried out a systematic comparative study of the microscopic atomic defect configurations in cubic and tetragonal yttria-stabilized zirconia (YSZ) and their correlation with the macroscopic lattice parameters and relative phase stability, as a function of Y concentration. We found that Y atoms sit at the second-nearest-neighbor cation sites to oxygen vacancies and repel each other; oxygen vacancies form pairs and these pairs repel each other. Using the optimized defect configurations as inputs, we correctly identify the experimentally observed tetragonal to cubic transition point and predict the changes of lattice parameters with the increasing Y concentration, in excellent agreement with experiment. Our studies reveal an interesting correlation between the microscopic atomic defect configuration and macroscopic lattice properties. (C) 2012 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据