Network-Forming Ions Diffusion in Metasilicate and Pyrophosphate MeIts: Molecular Dynamics Simulation

摘要

The specific features of the dynamics of oxygen ions in Me_2O · SiO_2 (Ме = Li, Na, K, Cs) and Na_2O·ZnO·P_2O_5 melts at a temperature of 2000 K were investigated by the molecular dynamics method. It is demonstrated that, as in the systems studied earlier, the formation of defect complexes is a necessary condition for an oxygen diffusion event to be successful. The scenarios of generating defect complexes are described, and the lifetimes of these complexes are calculated. The structure of the defect complexes is determined. It is shown that two-membered rings, free and threefold-coordinated oxygen ions can also be involved in the formation of defect complexes.