GLASS-TRANSITION TEMPERATURES STUDIED BY MD SIMULATION OF SOME ALKALI METASILICATES

被引：13

作者：

HABASAKI, J ^{[1
]}

OKADA, I ^{[1
]}

HIWATARI, Y ^{[1
]}

机构：

[1] KANAZAWA UNIV, KANAZAWA, ISHIKAWA 920, JAPAN

来源：

MOLECULAR SIMULATION | 1993年 / 10卷 / 01期

关键词：

MD SIMULATION; ALKALI METASILICATES; GLASS TRANSITION TEMPERATURE; DIFFUSION COEFFICIENTS;

D O I：

10.1080/08927029308022495

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：

Molecular dynamics simulation of some alkali metasilicates (M2SiO3, M = Li, Na, K) was performed to compare glass transition temperatures, T(g), defined in various ways. The potential parameters derived from ab initio MO calculations were used and found to reproduce the inflection of V-T relation on cooling the system. The T(g) defined by the inflection point corresponds well to that defined by geometrical changes of coordination polyhedra found in previous work. The self-diffusion coefficients of the alkali ions in higher temperature regions were shown to be related to the amount of free volume in these systems.

引用

页码：19 / 26

页数：8