Molecular Dynamics Simulation of Mixed Alkali Ion Exchange Strengthening Aluminosilicate Glass

ABSTRACT

Ion exchange strengthening is a crucial engineering technique for enhancing the mechanical performance of glass materials. In this study, a composition‐driven ion‐exchange mapping model combined with molecular dynamics simulations was used to investigate the structural and mechanical responses of mixed alkali aluminosilicate glass at different ion‐exchanged states. Structural analysis reveals the presence of polyhedra and tricluster oxygen species, which contribute to the modification of the glass network upon ion exchange. Mean square displacement analysis confirms that alkali ion mobility follows the trend , influencing the degree of charge compensation and network rearrangement. Radial distribution function and bond angle distribution analyses indicate slight shortening of and bonds, accompanied by a reduction in the and angles, reflecting the local compressive fields of tetrahedral network. Mechanical simulations reveal that ion exchange increases the elastic modulus by roughly 10.5% and enhances surface hardness by 23.9%, accompanied by a marked improvement in tensile fracture resistance. These findings provide atomic‐level insights into the composition–structure–property relationships in ion‐exchanged glasses, offering guidance for optimizing glass strengthening processes in industrial applications.