Crystal growth and structural evolution in Lithium aluminosilicate glass-ceramics from molecular dynamics simulations

YJ Zhang and ME McKenzie and JP Yan and FM Wang and JW Liu and BY Li and FL Jiang and Q Zhang and Q Fu and L Deng and LL Hu, CERAMICS INTERNATIONAL, 51, 27688-27698 (2025).

DOI: 10.1016/j.ceramint.2025.03.442

Understanding the crystallization process of glass-ceramics from atomic levels is of both academic and industrial interests, including biomaterials, kitchenware, and electronic substrates. However, due to the challenges in experimental characterizations, the underlying mechanisms are still far from fully understood. Here, we applied classical molecular dynamics (MD) simulations to simulate the growth of beta-eucryptite in the lithium aluminosilicate (LAS) glass-ceramics, which is for the first time to the best of our knowledge for this glass- ceramics system. The trend of crystal growth rate as a function of heat treatment temperature is compared with the predicted trend of various growth theories. The Wilson-Frenkel (WF) model without taking into consideration the diffusion coefficient of Li+ ions can better describe the fraction of the crystallization, which suggests that the effective diffusion has a higher impact on the crystal growth. In addition, competing between crystal melting and growth is observed near the melting temperature, similar to experimentally observations in two- dimensional silica thin film in literature. These results not only show the competence of MD simulations in simulating the crystal growth of glass-ceramics systems but also provide insights to the crystallization behavior of LAS systems.

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