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P2O5 Effects on Structure and Chemical Strengthening of Peralkaline/Peraluminous Aluminosilicate Glasses
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DOI：10.1111/jace.70968.png)
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Abstract
En 中文
Chemically strengthened alkali aluminosilicate glasses are widely used as protective cover glasses for electronic displays. In this work, molecular dynamics simulations were utilized to elucidate the impact of P2O5 on the chemical strengthening of both peralkaline and peraluminous aluminosilicate glasses. By analyzing the glass structure, Li+/Na+ diffusion kinetics, Young's modulus (E), linear network dilation coefficient (B), and Poisson's ratio (ν), we reveal divergent composition-dependent responses. P2O5 decreases the degree of network polymerization in peralkaline glasses, while enhancing it in peraluminous glasses, primarily resulting from the formation of Al–O–P linkages. Voronoi volume analysis further reveals that the distinct changes in the local environments of Li+ and Na+ correlate with the divergent variations of activation energy (Ea) and pre-exponential factor (D0). Specifically, in peralkaline glasses, network depolymerization and weak P–O bonds reduce E from 90.14 to 85.13 GPa, increase ν to 0.248, and lower B from 0.00109 to 0.00099 mol%−1. In contrast, peraluminous glasses exhibit stable E of ∼98.5 GPa, while ν decreases from 0.264 to 0.253, and B increases from 0.00102 to 0.00110 mol%−1. These contrasting evolutions in diffusion and mechanical parameters collectively govern the final stress profile after ion exchange. These findings provide a theoretical reference for designing aluminosilicate glasses with superior chemical strengthening performance from multiple aspects.
Keywords:
chemical strengthening
ion diffusion
linear network dilation coefficient
structure
molecular dynamics simulations
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