Ceramics-Silikáty 53, (1) 52 - 54 (2009) |
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MD STRUCTURAL STUDY OF 23Y₂O₃-77Al₂O₃ AND 23La₂O₃-77Al₂O₃ GLASSES
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Perichta Peter 1, Liška Marek 2, Macháček Jan 3,
Gedeon Ondřej 3
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1 Alexander Dubček University of Trenčín, Študentská 2, Trenčín, 911 50, Slovak Republic
2 Vitrum Laugaricio, Joint Glass Center of Institute of Inorganic Chemistry SAS, Alexander Dubček University of Trenčín and
RONA, j.s.c., Študentská 2, Trenčín 911 50, Slovak Republic
3 Department of Glass and Ceramics, Institute of Chemical Technology Prague
Technická 5, 166 28 Prague, Czech Republic
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Keywords: Molecular dynamics, Ab initio, Structure, Yttrium/lanthanum-aluminate glass
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The ab-initio molecular dynamics (MD) calculations of the yttrium aluminate and lanthanum aluminate binary systems
23R₂O₃·77Al₂O₃ (R = Y, La) were performed with help of the Vienna ab-initio simulation package VASP. Both the R-O
equilibrium distances and R/O and Al/O coordination numbers calculated from the partial pair radial distribution functions
(PP RDF) obtained for MD simulated glass at the temperature of 300 K are in a reasonably good agreement with the published
neutron diffraction and X-ray diffraction studies. The structural differences between glasses studied by MD calculation were
attributed to the higher network modifying activity of the lanthanum oxide which comes from the higher electropositivity and
bigger ionic radius of lanthanum in comparison with yttrium. |
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