Molecular dynamics simulations study on structure and mechanical properties of Na2O-CaO-Al2O3-B2O3-SiO2 glasses with different Al2O3/ B2O3 ratio

LL Zhang and WK Gao and Y Qu and ZY Kang and J Li and PF Xu and ZY Tang and YY Li and YL Yue and JF Kang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 641, 123154 (2024).

DOI: 10.1016/j.jnoncrysol.2024.123154

The structure and mechanical properties of Na2O-CaO-Al2O3-B2O3-SiO2 2 O-CaO-Al 2 O 3-B 2 O 3-SiO 2 glass were simulated using molecular dynamics simulations, with Al2O3 2 O 3 replacing B2O3. 2 O 3 . The simulated elastic modulus (E) E ) increases while the fracture toughness (KIc) K Ic ) decreases, consistent with the experimental findings. The increase in Al2O3/B2O3 2 O 3 /B 2 O 3 enhances the proportion of AlO4 4 in the glass network, while reducing the proportion of BO4 4 and BO3, 3 , thereby increasing dissociation energy and atomic packing density, ultimately improving the E of the glass. The fracture process of glasses involves both elastic and plastic deformations. Elastic deformation primarily includes bond length extension, bond angle bending, and changes in coordination numbers of Ca2+ 2 + and Na+. + . Plastic deformation primarily results from changes in coordination numbers of B 3 + and Al3+ 3 + during stretching, with reduced BO3 3 and BO4 4 decreasing the plastic region and subsequently reducing KIc. Ic . This study will provide a theoretical basis for adjusting E and K Ic values for aluminoborosilicate glass.

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