Ceramics-Silikáty 52, (2) 61 - 65 (2008) |
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THERMOCHEMICAL MODELLING AND AB INITIO MOLECULAR DYNAMICS SIMULATIONS OF CALCIUM ALUMINATE GLASSES
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Liška Marek 1, Macháček Jan 2, Perichta Peter 1,
Gedeon Ondřej 2,
Pilát Jan 3
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1 Vitrum Laugaricio, Joint Glass Center of Institute of Inorganic Chemistry of SAS,
Alexander Dubček University of Trenčín and RONA, j.s.c., Študentská 2, Trenčín, 911 50, Slovak Republic
2 Department of Glass and Ceramics,
Institute of Chemical Technology Prague, Technická 5, 166 28 Prague, Czech Republic
3 Masaryk’s Secondary School of Chemistry, Křemencová 12, 116 28 Prague, Czech Republic
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Keywords: Aluminate glass, Ab initio molecular dynamics, Thermodynamic model, Structure
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Simple thermodynamic model, without any adjustable parameter, and ab initio molecular dynamics (MD) were used for the
structural study of binary calcium aluminate glass xCaO·(1 - x)Al₂O₃, x = 1/3, 1/2, and 2/3. Both methods provided mutually
comparable quantitative results in a reasonable agreement with the accessible experimental data and previous results of classical
MD simulation. The obtained compositional trends are in agreement with the concept of the increase of Al/O coordination
number (accompanied with formation of Al-triclusters) with the decreasing CaO content in the per-aluminous region. |
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