Modelling the atomic arrangement of amorphous 2D silica: a network analysis

Physical Chemistry Chemical Physics : PCCP
Projesh Kumar RoyAndreas Heuer

Abstract

The recent experimental discovery of a semi two-dimensional silica glass has offered a realistic description of the random network theory of a silica glass structure, initially discussed by Zachariasen. To study the structure formation of silica in two dimensions, we introduce a two-body force field, based on a soft core Yukawa potential. The different configurations, sampled via Molecular dynamics simulations, can be directly compared with the experimental structures, which have been provided in the literature. The parameters of the force field are obtained from comparison of the nearest-neighbor distances between experiment and simulation. Further key properties such as angle distributions, distribution of ring sizes and triplets of rings are analyzed and compared with the experiment. Of particular interest is the spatial correlation of ring sizes. In general, we observe a very good agreement between experiment and simulation. Additional insight from the simulations is provided about the temporal and spatial stability of the rings in dependence of their size.

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Citations

Feb 26, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Projesh Kumar Roy, Andreas Heuer
May 20, 2020·Physical Review. E·David Ormrod MorleyMark Wilson
Apr 24, 2019·Physical Review Letters·Projesh Kumar Roy, Andreas Heuer
Dec 16, 2020·Nanoscale·Alejandro M BoscoboinikJorge Anibal Boscoboinik

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Methods Mentioned

BETA
neutron
X-ray
scanning tunneling microscopy
Transmission electron microscopy

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