Browsing by Author "Macháček, J."
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- ItemMolecular dynamics of the Na₂O - MgO - CaO - SiO₂ glasses(Offenbach : Verlag der Deutschen Glastechnischen Gesellschaft, 2004) Liška, M.; Macháček, J.; Gedeon, O.; Klement, R.Glasses of the following compositions were prepared by means of molecular dynamics simulation: 0.15 Na₂O*xMgO*(0.1-x) CaO*0.75 SiO₂, x=0, 0.02, 0.04, 0.06, 0.08, 0.10. The influence of the replacement of Ca ions with Mg ions on the short- and medium-range structure was studied and discussed in frame of radial distribution functions, coordination numbers, and Q-species. Results are compared with Q-distribution obtained by means of Raman spectroscopy. High content of sodium oxide produces itself such abundant amount of non-bridging oxygen atoms that alkaline earth oxide cations Charge balancing requirements are fully saturated and the MgO/CaO Substitution does not change the glass structure in frame of Q-units.
- ItemMolecular dynamics of the oxynitride glasses(Offenbach : Verlag der Deutschen Glastechnischen Gesellschaft, 2004) Macháček, J.; Liška, M.; Gedeon, O.Parameterisations of pair-potential functions were developed by means of ab-initio energy hyper-surface mapping of AI₂O₃, SiO₂*Si₃N₄, and AIN crystals. Molecular dynamics simulation was then performed for the 19.1Si₃N₄*80.9Al₂O₃ melt. The poor glass forming ability was confirmed by the phase separation, observed in simulated structure.