MOLECULAR-DYNAMICS SIMULATION OF ALKALI SILICATES BASED ON THE QUANTUM-MECHANICAL POTENTIAL SURFACES

被引：79

作者：

HABASAKI, J ^{[1
]}

OKADA, I ^{[1
]}

机构：

[1] TOKYO INST TECHNOL,DEPT ELECTR CHEM,YOKOHAMA,KANAGAWA 227,JAPAN

来源：

MOLECULAR SIMULATION | 1992年 / 9卷 / 05期

关键词：

MD SIMULATION; ALKALI METASILICATES; NONEMPIRICAL POTENTIAL PARAMETERS; CRYSTAL STRUCTURE;

D O I：

10.1080/08927029208049124

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Two potential parameter sets for alkali silicates were derived on the basis of ab-initio MO calculations. One is a model containing completely ionic alkali (model I), and another is that derived from cluster calculations (model II). These sets were tested against the crystal, glass, and liquid of metasilicates. The model II can reproduce these structures well under constant pressure conditions, and is found to be better than model I as a whole.

引用

页码：319 / 326

页数：8

共 19 条

[1] THE STRUCTURE OF THE LIQUID SILICATES - PARTIAL MOLAR VOLUMES AND EXPANSIVITIES [J].