SOME OBSERVATIONS ON THE ROLE OF DOPANTS IN PHASE-TRANSITIONS IN ZIRCONIA FROM ATOMISTIC SIMULATIONS

被引：19

作者：

CORMACK, AN ^{[1
]}

PARKER, SC ^{[1
]}

机构：

[1] UNIV BATH,SCH CHEM,BATH BA2 7AY,AVON,ENGLAND

来源：

JOURNAL OF THE AMERICAN CERAMIC SOCIETY | 1990年 / 73卷 / 11期

关键词：

atoms; dopants; free energy; phase transitions; zirconia;

D O I：

10.1111/j.1151-2916.1990.tb06441.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：

Attempts to calculate the free energy of the polymorphs of zirconia are reported. The results suggest a theoretical basis for the phase transitions in terms of the removal of lattice instabilities (evidenced by imaginary phonon frequencies). Dopant stabilization of the higher symmetry structures is seen to arise because of changes to the phonon frequencies due to the different mass and effective charge of the dopant. Copyright © 1990, Wiley Blackwell. All rights reserved

引用

页码：3220 / 3224

页数：5

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