Unlocking a positive correlated descriptor of Young's modulus in silicate glasses using quantitative structure–property relationship analysis

Abstract Quantitative structure–property relationship (QSPR) analysis presents a promising approach to correlate the properties of glass with its composition. Herein, we performed QSPR analysis on eight different silicate glass systems based on structural models generated from molecular dynamics simulations, yielding insights into the Young's modulus of glass. Based on carefully chosen structural and energetic features, a new descriptor based on formation energy was found to have strong positive correlations with Young's modulus ( R 2 > .9) among various silicate glass systems. These general correlations were also verified by two other silicate glass systems from experiments. Finally, we developed a novel approach to predict the modulus of an unknown silicate glass system based on this new QSPR descriptor. The work presented here sheds light on the modulus‐strengthening mechanisms and composition design of silicate glasses.