Knowledge of the underlying structural response during deformation processes is essential for understanding the macroscopic mechanical response of glass. Here we present results from cold compression‐decompression molecular dynamics (MD) simulations of two multicomponent borosilicate glasses, Borofloat^®33 (Boro33) and N‐BK7^® (N‐BK7). Our results suggest that the densification of these two borosilicate glasses involves different types of structural changes. The fraction of permanent densification can be correlated to the change in intermediate‐range structure. By performing Voronoi analysis, we quantify the contributions to densification from different cation types in these two multicomponent borosilicate glasses, finding that 3‐coordinated cations facilitate the densification process. Higher‐coordinated cations are relatively stable and can even show a slight expansion in their Voronoi volume.

中文翻译：

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冷压硼硅酸盐玻璃的致密化的原子尺度机理

了解变形过程中的基本结构响应对于理解玻璃的宏观机械响应至关重要。在这里，我们从冷压缩-解压缩分子动力学（MD）的多组分2层硼硅酸盐玻璃的模拟，本的Borofloat结果^® 33（Boro33）和N-BK7 ^®（N-BK7）。我们的结果表明，这两种硼硅酸盐玻璃的致密化涉及不同类型的结构变化。永久致密化的比例可以与中间范围结构的变化相关。通过执行Voronoi分析，我们量化了这两种多组分硼硅酸盐玻璃中不同阳离子类型对致密化的贡献，发现3配位阳离子促进了致密化过程。配位较高的阳离子相对稳定，甚至可以显示其Voronoi量略有增加。