PARAMETER-FREE EQUATION-OF-STATE CALCULATIONS FOR MGO AND ZRO2

被引：18

作者：

BOYER, LL

KLEIN, BM

机构：

[1] US Naval Research Lab, Washington,, DC, USA, US Naval Research Lab, Washington, DC, USA

来源：

JOURNAL OF THE AMERICAN CERAMIC SOCIETY | 1985年 / 68卷 / 05期

关键词：

EQUATIONS OF STATE - Solids;

D O I：

10.1111/j.1151-2916.1985.tb15322.x

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：

The electronic band structure of ZrO//2 is calculated for the fluorite structure using the self-consistent augmented-plane wave method in the muffin-tin approximation. The crystal charge density is then site decomposed by fitting Slater orbitals to the wave functions in the muffin tins. A number of structural, elastic, and thermodynamic properties are calculated and compared with experimental results and similar calculations for MgO.

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页码：278 / 281

页数：4

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