Alkali-free aluminoborosilicate glass with high elastic modulus and low thermal expansion coefficient designed by structure gene modeling: Molecular dynamics simulations

Abstract

To obtain MgO-Al2O3-B2O3-SiO2 glasses with high modulus and low expansion performance, composition-structure–property (C-S-P) model is used for component prediction. The structure and elastic modulus (E) and the coefficient of thermal expansion (CTE) of MgO-Al2O3-B2O3-SiO2 glasses were obtained by molecular dynamics simulation and experiment. The C-S-P model comprises two prediction models, namely C-S and S-P. In this study, the R2 values of the C-S and S-P models established using medium-range structure exceed 0.9, while the corresponding P-values are less than 0.0009. And the relative standard error percentages between the values of E and CTE predicted by the C-S-P model and the simulated values are less 5 %, respectively, which indicating excellent predictive capabilities of these models. The predicted composition, as per the C-S-P model, is 70.12387SiO2-16.96761Al2O3-3.917695B2O3-9.0796MgO, while the tested values for E and CTE are 86.7264 GPa and 2.299 ppm/℃ respectively, satisfying the performance requirements of the chip package.