A stabilization mechanism of zirconia based on oxygen vacancies only

被引：350

作者：

Fabris, S ^{[1
]}

Paxton, AT ^{[1
]}

Finnis, MW ^{[1
]}

机构：

[1] Queens Univ Belfast, Dept Pure & Appl Phys, Atomist Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland

来源：

ACTA MATERIALIA | 2002年 / 50卷 / 20期

基金：

英国工程与自然科学研究理事会;

关键词：

computer simulation; molecular dynamics; oxides; (binary; crystalline); phase transformations;

D O I：

10.1016/S1359-6454(02)00385-3

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO2) is analyzed by means of a self-consistent tight-binding model. Using this model, energies and structures of zirconia containing different vacancy concentrations are calculated, equivalent in concentration to the charge compensating vacancies associated with dissolved yttria (Y2O3) in the tetragonal and cubic phase fields (3.2 and 14.4% mol, respectively). The model is shown to predict the large relaxations around an oxygen vacancy, and the clustering of vacancies along the 111 directions, in good agreement with experiments and first principles calculations. The vacancies alone are shown to explain the stabilization of cubic zirconia, and the mechanism is analyzed. (C) 2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.

引用

页码：5171 / 5178

页数：8

共 36 条

[1]

ACKERMANN RJ, 1977, J AM CERAM SOC, V60, P341, DOI 10.1111/j.1151-2916.1977.tb15557.x

[2] STRUCTURE AND IONIC MOBILITY OF ZIRCONIA AT HIGH-TEMPERATURE [J].