First Principles Molecular Simulations of Soda-Lime-Silica Glass

Jan Macháček; Soňa Charvátová; Ondrej Gedeon; Marek Liška

doi:10.4028/www.scientific.net/AMR.39-40.85

Paper Titles

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Glass Formation and Structure of the Glasses in the MoO₃-Nd₂O₃-Bi₂O₃ System
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Silicon Oxycarbide Glasses from Gel Hybrid Structures
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The Effect of CaO and MgO on Physical Properties of MgO-CaO-B₂O₃-Al₂O₃-SiO₂ Glasses with Composition Close to the E-Glass Fibers
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First Principles Molecular Simulations of Soda-Lime-Silica Glass
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Volumetric Changes Between Different Conformations of Two SiOH Groups in SiO₂ Glass
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The Yttria-Alumina Glasses - MD and TD Models
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Zinc Borophosphate Glasses Doped with Molybdenum Oxide
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The Structure-Property Relationship in Oxide Glasses: A Thermodynamic Approach
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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 39-40First Principles Molecular Simulations of...

First Principles Molecular Simulations of Soda-Lime-Silica Glass

Abstract:

This work aims to explore possible applications of the ab initio molecular dynamics (MD) in modeling of the soda-lime-silica (NCS) glass and melt doped with admixtures. Preparation of the basic glass (15.8 wt.% Na2O, 10.5 wt.% CaO, and 73.7 wt.% SiO2) by the MD simulation from scratch is described. The structure analysis of the NCS glass is presented in the form of total and partial radial distribution functions (RDF), coordination numbers, and fractions of Qn units. The reasonable first neighbor distances were obtained, even if a rather small basis set of electronic wavefunctions and softer pseudopotentials for atomic core regions were applied. All major discrepancies in the first neighbor distances can be easily explained, and the results can be improved if needed. The Qn distribution shows higher disproportionation of Q3 than NMR and Raman experimental data, however, it is lower than previous classical MD simulations.