A MOLECULAR-DYNAMICS STUDY FOR LITHIUM METASILICATE - LIQUID AND QUENCHED SUPERCOOLED STATES

被引：12

作者：

HABASAKI, J

OKADA, I

HIWATARI, Y

机构：

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

[2] INST MOLEC SCI,OKAZAKI,AICHI 444,JAPAN

[3] KANAZAWA UNIV,FAC SCI,DEPT PHYS,KANAZAWA,ISHIKAWA 920,JAPAN

来源：

MOLECULAR SIMULATION | 1992年 / 9卷 / 01期

关键词：

LITHIUM METASILICATE; LIQUID AND GLASS; STRUCTURE AND DYNAMICS; MD SIMULATION;

D O I：

10.1080/08927029208048261

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：

A molecular dynamics (MD) simulation of the lithium metasilicate (Li2SiO3) system has been performed to study the dynamics and geometrical structure of a liquid state at 1673 K and a glassy state at 700 K. The long term dynamics of the glassy state is shown for the self-part of the van Hove correlation functions. In the glassy state. diffusion of lithium ion was found to occur mainly through jump motions among equilibrium sites surrounded by oxygen atoms. A geometric structural analysis with polyhedra made of oxygen atoms around lithium was applied to characterize the structure and dynamical behavior.

引用

页码：49 / 63

页数：15

共 14 条

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