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
收藏
页码：159 / 167
页数：9
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