First principles molecular dynamics of silicate oxynitride melt doped with scandium, yttrium and lanthanum

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.