Atomistic insights into the impact of charge balancing cations on the structure and properties of aluminosilicate glasses

Abstract

Ternary aluminosilicate glasses are of great interest in glass and earth sciences. The structural role of the non-network cations is not fully understood until now. Understanding the structural effect of the non-network cations is necessary for explaining their impact on the macroscopic properties of aluminosilicate glasses. In this work, we use molecular dynamics to investigate physical properties of a series of charge balanced aluminosilicate glasses. Elastic properties and the glass transition temperature were calculated. Our results are in accordance with the experimental data found in the literature. We found that elastic moduli increase with the charge balancing cations field strength (FS), while the glass transition temperature is negatively correlated to FS. The effect of the charge balancing cations field strength on the calculated properties is discussed and explained using the change in the structural properties, energetic environment of atoms, and two-body excess entropy. This allows us to get an overview of the effect of cations nature on the properties of the glass.