Molecular dynamics simulation reveals enhanced hardness and fracture resistance in ion-exchanged aluminosilicate glass, indicating atomic mechanisms for industrial glass strengthening.
Key Points
To investigate the atomic-scale structural rearrangements and mechanical strengthening mechanisms in mixed alkali aluminosilicate glass during ion exchange.
Simulated mixed alkali aluminosilicate glass using a composition-driven ion-exchange mapping model combined with molecular dynamics simulations across various ion-exchanged states.
Analyzed network structure, mobility, and local stress fields using mean square displacement, radial distribution functions, and bond angle distributions.
Ion exchange increased the elastic modulus by approximately 10.5% and enhanced surface hardness by 23.9%, along with marked improvements in tensile fracture resistance.
Structural analysis identified bond shortening and reduced tetrahedral bond angles, creating localized compressive stress fields stabilized by polyhedra and tricluster oxygen species.