Model of silica glass from combined classical and ab initio molecular-dynamics simulations

被引：116

作者：

Benoit, M ^{[1
]}

Ispas, S ^{[1
]}

Jund, P ^{[1
]}

Jullien, R ^{[1
]}

机构：

[1] Univ Montpellier 2, Lab Verres, F-34095 Montpellier, France

来源：

EUROPEAN PHYSICAL JOURNAL B | 2000年 / 13卷 / 04期

关键词：

D O I：

10.1007/s100510050079

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A Car-Parrinello (CP) molecular dynamics simulation of vitreous silica, combined with classical molecular dynamics. is presented. The equilibration of the liquid, quench and relaxation of the glass are performed classically using the van Beest, Kramer and van Santen (BKS) potential [12] and the resulting configuration (coordinates and velocities) is used as input for the CP simulation. A remarkable stability of the CP dynamics is observed justifying this procedure and validating the BKS potential. Several structural and electronic properties are calculated and compared with experiments.

引用

页码：631 / 636

页数：6

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