Revisiting the Effect of the Interatomic Potentials in the Simulated Calcium Silicate Glasses

Calcium silicate glasses (CaO)
x
-(SiO
2
)
1-x
, are of particular interest as they form the backbone of a variety of multi-components industrial and natural glasses. Their study bridges the gap in the more explored field of calcium-alumino silicate glasses. Here, we have assessed the effect of interatomic potential on the structural, transport and mechanical properties of calcium silicate glasses using molecular dynamics simulations. By using three different potentials (two-, and three- body interactions) and comparing the simulated properties with experimental data we show that the structure of the simulated glasses does not strongly depend on the type and calibration of the potential set. However, the mechanical and transport properties are sensitive to the interatomic potential. The potential sets can reproduce the compositional dependence of the elastics constants (C
11
and C
44
) but with a large relative error values. Similarly, for the transport properties, the three-body potential fails to reproduce the dynamics of the atoms, whereas, the two body potential fairly predicts the atomic displacement of the atoms. Thus, the potential calibrated with dynamics and thermodynamics properties can successfully produce the shape of experimental data.