Article ID Journal Published Year Pages File Type
1485403 Journal of Non-Crystalline Solids 2007 4 Pages PDF
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.

Related Topics
Physical Sciences and Engineering Materials Science Ceramics and Composites
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