Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1485403 | Journal of Non-Crystalline Solids | 2007 | 4 Pages |
Abstract
The first principles molecular dynamics (FP-MD) simulations of three oxynitride glass-forming systems (Mg–M–Si–O–N, M = Sc, Y, La, 20 eq.% of N) were carried out. FP-MD simulations based on the density functional theory (DFT) are presented in the form of radial distribution functions (RDF) and Q-species distributions. These structural characteristics are compared with available experimental data and show that FP-MD bulk simulations of glassy multi-component oxynitride systems are feasible and offer quite reasonable results.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
J. Machacek, O. Gedeon, M. Liska, S. Charvatova,