Effect of shape Si3O6 clusters on fluoride diffusion in nanocomposites: computational evidence

It was shown that the mobility of fluoride ions in nanocomposite depends on the shape of nanoclusters of dopants. Fluoride diffusion in Рb1-xCdxF2–SiO2 nanocomposites has been simulated by molecular dynamics. Nanoscale particles of the composite were constructed from spherical nanoparticles of the Pb0.7Cd0.3F2 solid solution with a diameter of 4 nm and surrounded by Si3O6 clusters. The diffusion coefficient of fluoride ions has been calculated in the n(SiO2)3–Pb0.7Cd0.3F2 heterosystem with linear and cyclic Si3O6 clusters. It has been shown that the interaction between nanoparticles of the fluoride solid solution and Si3O6 clusters leads to an increase in the mobility of fluoride ions in the nanocomposite material.