A model to predict ionic disorder and phase diagrams:: Application to CaO-MgO, Gd2O3-ZrO2, and to sodium β"-alumina

被引：23

作者：

Ceder, G ^{[1
]}

Tepesch, PD ^{[1
]}

Kohan, AF ^{[1
]}

Van der Ven, A ^{[1
]}

机构：

[1] MIT, Ctr Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

JOURNAL OF ELECTROCERAMICS | 1997年 / 1卷 / 01期

基金：

美国国家科学基金会;

关键词：

phase diagram; first-principles; stabilized ZrO2; diffusion; ordering; entropy;

D O I：

10.1023/A:1009942213941

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

A model for the computation of ionic disorder and phase diagrams in complex oxides is presented. The model is based on a successive integration of the degrees of freedom in the material and can be combined with first-principles techniques to make predictions without, the need for experimental data. We show applications on CaO-MgO, Gd2O3-ZrO2, and sodium beta "-alumina. For CaO-MgO the solid solubility limits are predicted in good agreement with experiments. both Gd2O3-ZrO2 and sodium beta "-alumina show a coupled order-disorder transition where two sublattices undergo an ordering transition simultaneously.

引用

页码：15 / 26

页数：12

共 31 条

[1] THE EFFECT OF QUENCHING ON THE NA+ ION DISTRIBUTION IN NA+ BETA''-ALUMINA [J].