Abstract 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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一种生成用于分子动力学模拟的微晶玻璃样品的新方法

摘要 微晶玻璃的分子动力学模拟尤其具有挑战性，部分原因是难以生成具有真实微观结构的样品。在这项工作中，我们开发了一种名为“cut-combine”的高级方法来应对这一挑战。该方法可以访问具有高度复杂性和广泛结晶度的丰富微观结构。这种方法的技术实现、优点和局限性都非常详细。对于已经报道的 SiO2-Al2O3-CaO 玻璃陶瓷研究，代表性模型样品是通过该方法成功生成的，其微观结构接近实际样品观察。此外，使用这些样品进行的裂纹扩展模拟揭示了有关运行裂纹和纳米晶体之间相互作用的有趣原子图片，