A novel approach to generate glass-ceramics samples for molecular dynamics simulations

BH Deng and JT Harris, COMPUTATIONAL MATERIALS SCIENCE, 186, 110008 (2021).

DOI: 10.1016/j.commatsci.2020.110008

Molecular dynamics simulations of glass-ceramics are especially challenging partially due to the difficulties in generating samples with realistic microstructures. In this work, we developed an advanced approach named 'cut-combine' to address the challenge. The approach can access rich microstructures with a high level of complexity and wide range of crystallinity. Technical implementations, advantages, and limitations of this approach are clearly detailed. Representative model samples, for an already reported SiO2-Al2O3-CaO glass-ceramics study, were successfully generated by the approach with microstructures close to actual sample observations. In addition, crack propagation simulations using these samples reveal interesting atomic pictures regarding the interactions between a running crack and nanocrystals, suggesting even more exciting results from future simulation studies on glass-ceramics by taking advantage of this approach.

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