Molecular Dynamics Simulations of the Elastic and Structural Properties of Calcium Aluminate Glass: Effects of Low Silica Contents

We have used classical molecular dynamics to investigate the elastic constant behaviors of low silica calcium aluminosilicate glasses where SiO₂=5–25 mol% and [CaO]/[SiO₂] =2. To compute the elastic constants, we have used two methods; the minimization energy at zero temperature (Zero-T) and a second one that allows calculating the elastic constants at finite temperature (FT)[1]. To evaluate the reliability of these methods, the obtained results are compared with those already measured by Brillouin light scattering spectroscopy (BLS). To this end, we show that elastic constants decrease with increasing silica content, which can be correlated with some structural features such as oxygen types and short-range order parameters. However, these properties are not easily accessible from experiment [2]. Therefore, our simulations complement well the current knowledge on the influence of low silica contents on the physicochemical properties of calcium aluminate glasses.

[1] H Jabraoui, et al, J. Non-Cryst. Solids 499, 142

[2] H Jabraoui, et al, J. Phys. Chem. B 120 (51), 13193