Investigation of Li2O/Na2O effect on the atomic structure and mechanical properties of aluminosilicate glasses using molecular dynamics simulation, Raman and NMR spectroscopy

Aluminosilicate glasses are extensively used in flat panel displays and aircraft windshields because of their superior mechanical characteristics. Understanding the influence of the components on the glass network structure and mechanical properties is essential to designing aluminosilicate glasses with desirable mechanical functions. In this paper, the molecular dynamic simulations were used to obtain atomic structural information of the glasses, and the results were compared with Raman, Nuclear magnetic resonance, X-ray photoelectron spectroscopy, Differential thermal analysis, and Vickers hardness to elucidate the effect of Li2O/Na2O on the atomic structure and mechanical properties of aluminosilicate glasses. We show through experiments and molecular dynamic simulations that an increase in the Li2O/Na2O ratio can increase the mechanical properties of the glass. Li ions reorganized the glass network by partial conversion of [AlO5] to [AlO4] units and changes in the bridging oxygen/non-bridging oxygen ratio, which in turn alters the glass on a longer scale, for example, by sharpening the ring distribution and an increase in the number of loops, leading to structural clustering of the glass network and increased mechanical properties. This composition-structure-property relationship can be used to design aluminosilicate glasses with particular properties.