Determination of structural features in simulated amorphous materials by straightforward methods

被引：1

作者：

Cota, LG ^{[1
]}

Vega, G ^{[1
]}

Correa, R ^{[1
]}

Alvarez, LJ ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Direcc Gen Serv Computo Acad, Lab Simulac Mat, Mexico City 04510, DF, Mexico

来源：

MOLECULAR SIMULATION | 1998年 / 20卷 / 05期

关键词：

free volume; charge-transfer molecular dynamics; gas solubility; percolation; silicon dioxide; silica;

D O I：

10.1080/08927029808022040

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：

We present a variant of the "Swiss-cheese" model to allocate the maximum void volume in a simulated structure while minimizing the number of holes, The algorithm performance is not dependent upon user-adjustable parameters and there are no restrictions as to the type of target structure. A procedure to analyse connectivity in a structure, according to a criterion established here, is also presented. An alternate form of a percolation graph is suggested. The algorithms were tested on a simulated vitreous silica matrix, obtained by charge-transfer molecular dynamics. The results obtained in agreement with theoretical and experimental values regarding the percolation and gas-solubility behaviour of this structure.

引用

页码：315 / +

页数：18

共 17 条

[1] INTERSTITIAL STRUCTURE AND DIFFUSION IN DRP METALLIC GLASSES [J].