物理化学学报 >> 1993, Vol. 9 >> Issue (03): 406-410.doi: 10.3866/PKU.WHXB19930322

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化学短程序和中程序的Voronoi多面体分析

邵俊; 汤正诠   

  1. 上海科学技术大学化学系，数学系，上海 201800
  • 收稿日期:1991-12-28 修回日期:1992-04-27 发布日期:1993-06-15
  • 通讯作者: 汤正诠

Analysis of Chemical Short-Range Order and Intermediate-Range Order by Voronoi Polyhedrons——the Nested Voronoi Polyhedron and Its Computation

Shao Jun; Tang Zheng-Quan   

  1. Shanghai University of Science and Technology, Shanghai 201800
  • Received:1991-12-28 Revised:1992-04-27 Published:1993-06-15
  • Contact: Tang Zheng-Quan

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关键词: 短程序, 中程序, 局域密堆积, LiCl玻璃

Abstract: In order to describe the local close packed structure of various shells near an atom in a simple liquid or a noncrystalline glass, and further study the chemical short-range order, intermediate-range order and the relation between the chemical ordering and the distance, we, in this paper, present the nested Voronoi polyhedron in which the following one includes the preceding one and expound the method of its construction and computation. As an example of application of this method, we report the computation of some configurations of LiCl glass and the statistical analysis of these results.

Key words: Short-range order, Intermediate-range order, Local close packing, LiCl glass