The Yttria-Alumina Glasses - MD and TD Models

P. Perichta; Marek Liška; Jan Macháček; Ondrej Gedeon

doi:10.4028/www.scientific.net/AMR.39-40.93

Paper Titles

Silicon Oxycarbide Glasses from Gel Hybrid Structures
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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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Transport and Relaxation Study of Ionic Phosphate Glasses
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Glass as Solid Non-Equilibrium Phase under Negative Pressure
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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 39-40The Yttria-Alumina Glasses - MD and TD Models

The Yttria-Alumina Glasses - MD and TD Models

Abstract:

The ab-initio molecular dynamics (MD) calculations of the yttrium - aluminate binary system 23Y2O3·77Al2O3 were performed with help of the Vienna ab-initio simulation package VASP. The thermodynamic model (TD) of glasses of the studied binary system was constructed. Both the Y/O and Al/O coordination numbers calculated from the partial pair radial distribution function (PP RDF) obtained for MD simulated melt at the temperature of 2500 K were significantly lower than the corresponding coordination numbers obtained from the TD model. The published neutron diffraction and X-ray diffraction studies give the results close to the results of the present ab-initio MD simulation. The TD model resulted in higher Al/O and Y/O coordination when compared with experimental results.