Problems encountered in the simulation of defects in silica and its interfaces

被引：8

作者：

Capron, N

Lagraa, A

Carniato, S

Boureau, G

机构：

[1] Lab. Chim. Phys., Matiere R., Univ. Pierre et Marie Curie, 75231 Paris Cedex 05, 11, rue P. et M. Curie

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 1997年 / 216卷

关键词：

D O I：

10.1016/S0022-3093(97)00116-6

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 numerical simulation of silica with defects is made difficult by the ionic-covalent properties of SiO2. Both short range and long range interactions have to be taken into account. In this paper, we show first that oxygen vacancies are expected to be numerous at the interface and also that electrostatic effects cannot be completely neglected. We discuss the effective potentials adapted to this study. (C) 1997 Elsevier Science B.V.

引用

页码：10 / 13

页数：4

共 31 条

[1] ELECTRONIC STRUCTURE OF DEFECT CENTERS IN SIO2 [J].