Combined experiments and atomistic simulations for understanding the effect of ZnO on the sodium silicate and sodium borosilicate glass network

P Sahu and SM Ali and KT Shenoy and A Arvind and G Sugilal and CP Kaushik, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122550 (2023).

DOI: 10.1016/j.jnoncrysol.2023.122550

Combined experiments and molecular dynamics (MD) simulations were performed over wide range of glass compositions to understand the improved durability of borosilicate glass with ZnO addition. A significant change in glass structure was monitored from short range and intermediate range order parameters. The MD results were found to be in good agreement with the experimental data for Young's Modulus, glass transition temperature, and leaching. Both experiments and MD simulations report the enhanced chemical durability of glass with ZnO addition. Low R (Na2O/B2O3) and high K (SiO2/B2O3) of ZnO doped sodium borosilicate (Zn-NBS) glass surface compared to bare NBS represents the more stable structure of glass surface for Zn-NBS than NBS. The enhanced chemical resistivity of Zn-NBS was established from the increasing activation energy for diffusion of Na ions. The combined experiments and MD simulations disclose many interesting microstructure and dynamics due to the presence of ZnO in the glass.

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