The determination of the microscopic density in liquids and other disordered materials using Reverse Monte Carlo simulation

被引：11

作者：

Gereben, O

Pusztai, L

机构：

[1] Laboratory of Theoretical Chemistry, L. Eötvös University, Budapest 112, H-1518

来源：

PHYSICS AND CHEMISTRY OF LIQUIDS | 1996年 / 31卷 / 03期

基金：

匈牙利科学研究基金会;

关键词：

diffraction data; amorphous materials; backing fraction;

D O I：

10.1080/00319109608029569

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 procdure using the Reverse Monte Carlo technique was shown to find the correct microscopic density of scattering centers (atoms, ions, etc.) in a model liquid within about 2%, on the sole basis of diffraction data. The method was also tested on solid amorphous systems of low, as well as of high packing fractions. An amorphous tetrahedral network served as a model for the former, while for the latter a model of a metallic glass was used.

引用

页码：159 / 167

页数：9

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