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The structure of molecular dynamics simulated oxide glasses viewed through Voronoi polyhedra tesselation.pdf
ELSEVIER
Journal of Non-CrystallineSolids 192193 (1995) 249-252
IOURNAL OF
The structure of molecular dynamics simulated oxide glasses viewed through Voronoi polyhedra tesselation
Marek Li~ka *, Peter Perichta, Beata Hatalov~
Institute of Inorganic Chemistry, Slovak Academy of Sciences, M. R{tzusa 10, Trenkin SR-911 01, Slocak Republic
Abstract
The concept of generalized coordination polyhedra, following from the Voronoi tesselation, is compared with the commonly used coordination scheme based on partial pair radial distribution functions (PP RDF). Molecular dynamics simulated calcium aluminosilicate glasses were investigated. The results obtained for the AI and Si coordination through smoothed Voronoi and direct polyhedra agree well with those based on the cut-off radius determined from the respective partial pair radial distribution function. In the case of Ca2÷ central cation, the situation is more complex. The strong compositional dependence of the Ca2+ cation clustering round the oxygen anions has been extracted from the distribution of generalized coordination polyhedra.
1. Introduction
The most common simplification of molecular dynamics (MD) structural data involves a one-dimensional projection to give a radial distribution function (RDF) [1]. In the case of systems consisting of more than one type of particle, the RDF can be further decomposed into partial pair (PP) RDFs. The location of the first PP RDF peak maximum and the peak area correspond to the bond length and coordination number.
The structural interpretation depends strongly on the degree of system disorder. In multicomponent oxide glasses, unlike charged ion sublattices are present with various degree of ordering [2]. The oxygen coordination of the network modifying cations (usually alkali and alkaline earth cations) is
* Corresponding author. Tel: +42-831 31 560. E-mail: liska@uaeh1.savba.sk.
relatively vague. Therefore, it is not possible to determine, unambiguously, the boundary of the first c
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