Atomistic insights into the mixed-alkali effect in phosphosilicate glasses

Oxide glasses have proven useful as bioactive materials, owing to their fast degradation kinetics and tunable properties. Hence, in recent years tailoring the properties of through compositional design become subject widespread interest for use medical application, e.g., tissue regeneration. Understanding mixed alkali effect (MAE) oxide is fundamental importance glass compositions control mobility ions and, therefore, that depend on it, such ion release, transition temperature, ionic conductivity. However, most previously designed were based trial-and-error, which due complex structure nontrivial analyze thus, lack a clear picture at short- medium-range order. Accordingly, we molecular dynamics simulations study whether using MAE can bioactivity 45S5 its structural origins. We showed network connectivity, parameter often used access silicate glasses, does not change with Na substitution Li or K. On contrary, elastic moduli strong dependence type modifier they increased increasing mean field strength. Similarly, elements was significantly affected by substitute Na. The further discussed explained changes giving evidence previous experimental findings. Finally, highlight origin nonexistence MAE, dynamical descriptors predicting provide necessary insights, atomic scale, needed development glasses.