Cooling Rate Effects on the Structure of 45S5 Bioglass: Computational and Experimental Evidence of Si--P Avoidance

TL;DR

This study combines computational simulations and experimental techniques to explore how cooling rates influence the atomic structure of 45S5 bioglass, revealing a Si--P avoidance behavior crucial for its bioactivity.

Contribution

It provides new insights into the atomic structure of 45S5 bioglass by linking cooling rate effects with Si--P interactions through combined MD simulations and NMR experiments.

Findings

Cooling rate significantly affects bioglass structure.

Simulations align with experiments when extrapolated to lower cooling rates.

Identifies Si--P avoidance as a key structural feature.

Abstract

Due to its ability to bond with living tissues upon dissolution, 45S5 bioglass and related compositions are promising materials for the replacement, regeneration, and repair of hard tissues in the human body. However, the details of their atomic structure remain unclear. This is partially due to the non-equilibrium nature of glasses, as their non-crystalline structure is highly dependent on their thermal history, namely, the cooling rate used during quenching. Herein, using molecular dynamics (MD) simulations and magic angle spinning nuclear magnetic resonance (MAS-NMR) spectroscopy experiments, we investigate the structure of the nominal 45S5 bioglass composition prepared using cooling rates ranging over several orders of magnitude. We show that the simulations results are in very good agreement with experimental data, provided that they are extrapolated toward lower cooling rates achieved in experiments. These results highlight that previously reported inconsistencies between simulations and experiments stem from the difference in cooling rate, thereby addressing one of the longstanding questions on the structure of bioglass. Based on these results, we demonstrate the existence of a Si--P avoidance behavior, which may be key in controlling the bioactivity of 45S5 bioglass.