Diffusion of protons and sodium ions in silicophosphate glasses: insight based on first-principles molecular dynamic simulations

We propose a microscopic diffusion mechanism of protons and Na+ ions in phosphate glasses using first-principles molecular dynamic simulations.

On the structure of Ce-containing silicophosphate glasses: a core–shell molecular dynamics investigation

New Ce3+–O and Ce4+–O parameters for a force-field based on the core–shell model were developed and applied to get insights into the structure of five silicophosphate glasses with increasing Ce2O3 and P2O5 content.