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Modelling silica bilayers based on experimental data
Author(s) -
Stratmann Jan,
Ebrahem Firaz,
Bamer Franz,
Markert Bernd
Publication year - 2019
Publication title -
pamm
Language(s) - English
Resource type - Journals
ISSN - 1617-7061
DOI - 10.1002/pamm.201900475
Subject(s) - ring (chemistry) , realization (probability) , silica glass , basis (linear algebra) , materials science , ring size , computer science , geometry , composite material , mathematics , chemistry , statistics , organic chemistry
In order to investigate the behavior of 2D silica glass subjected to mechanical loading, we develop an algorithm for the realization of 2D newtork glasses consisting of corner‐sharing SiO 3 triangles that build rings of different shapes and sizes. Our algorithm extends the network ring by ring in circular manner around the existing configuration. A random engine generates the size of each new ring driven by experimentally evaluated ring statistics that depend on the current number of neighboring rings taken from real 2D silica layers. The method produces continuous random network models with ring size distribution observed in real 2D silica layers and provides the basis for the mechanical investigation of network glasses.