Atomic ordering recognized by convergence characteristics of the radial distribution function

被引：3

作者：

Yang, Yong ^{[1
]}

Takahashi, Masae ^{[1
]}

Kawazoe, Yoshiyuki ^{[1
]}

机构：

[1] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan

来源：

SOLID STATE COMMUNICATIONS | 2008年 / 146卷 / 11-12期

关键词：

non-crystalline structure; atomic ordering; radial distribution function; simulation;

D O I：

10.1016/j.ssc.2008.04.004

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Convergence characteristics of the radial distribution function (RDF) in a condensed phase have been studied theoretically. Using a canonical ensemble, the reversible work theorem for the RDF is deduced in a new way, which interprets the reversible work in a fresh aspect. The radius of convergence of the RDF is defined. For periodic structures such as crystals, convergence of the RDF is strongly correlated with atomic Ordering therein. This correlation is demonstrated by comparing the Structural properties of SiO2 crystal, with the RDF of Al doped SiO2 structure and amorphous SiO2. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：468 / 471

页数：4

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