Ceramics-Silikáty 50, (2) 67 - 72 (2006) |
|
STRUCTURE OF SILICATE OXYNITRIDE MELT DOPED WITH SCANDIUM, YTTRIUM AND LANTHANUM: A MD DFT SIMULATION
|
Macháček Jan 1, Gedeon Ondřej 1, Liška Marek 2,
Charvátová Soňa 1
|
1 Department of Glass and Ceramics, Institute of Chemical Technology, Technická 5, 166 28 Prague, Czech Republic
2 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
|
Keywords: Oxynitride glass, MD DFT simulation, Scandium, Yttrium, Lanthanum
|
The MD DFT simulations of three oxynitride systems (Mg–M–Si–O–N, M = Sc, Y, La, 20 eq.% of N) were carried out. The
results in the form of RDF and a coordination number were compared with the available experimental data and a good agreement
was found. The main features of the experimental total RDFs were identified by means of the partial RDF originating
from the simulations. Calculated coordination numbers of anions and cations were compared with the experimental data
measured on both glasses and crystalline phases. It was confirmed that MD DFT can be used for bulk simulations of multicomponent
glassy oxynitride systems with quite reasonable results. Some discrepancies in Si-O and Si-N distances were
attributed mainly to higher temperature and limited size of the systems. |
 PDF (0.4 MB) |
|
