A MOLECULAR-DYNAMICS STUDY OF ZRO2-SIO2 SYSTEM

被引：15

作者：

DAMODARAN, KV

NAGARAJAN, VS

RAO, KJ

机构：

[1] INDIAN INST SCI,SOLID STATE & STRUCT CHEM UNIT,BANGALORE 560012,KARNATAKA,INDIA

[2] INDIAN INST SCI,MAT RES CTR,BANGALORE 560012,KARNATAKA,INDIA

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 1990年 / 124卷 / 2-3期

关键词：

Ceramic Materials--Reinforcement - Silica--Amorphous - Zirconia--Amorphous;

D O I：

10.1016/0022-3093(90)90268-Q

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：

Molecular dynamics simulation of amorphous ZrO2SiO2 containing 10, 30 and 50 mol% of ZrO2 has been performed using Born-Mayer-Huggins pair potentials. Various pair distribution functions are presented and discussed. These results reveal an inherent tendency of the Zr atoms towards clustering, even at low concentrations. Also the oxygen environment of Zr suggests edge sharing of [SiO 4 2] tetrahedra at high ZrO2 concentrations while at low concentrations thet are predominantly in corner-sharing geometry. Features suggesting the formation of zircon type structures have been observed in 50ZrO250SiO2. These conclusions are supported by mean square displacement data as well. © 1990.

引用

页码：233 / 241

页数：9

共 22 条

[1] STUDY BY EXAFS OF ZIRCONIUM ENVIRONMENT IN Al2O3 - ZrO2 MATERIAL PREPARED FROM METAL - ALKOXIDES [J].