论文标题
表面增强的铅硅酸盐玻璃的扩散趋势
Compositional Trends in Surface Enhanced Diffusion in Lead Silicate Glasses
论文作者
论文摘要
在这项工作中,我们使用分子动力学模拟来研究(PBO)X(SIO2)1-X玻璃中散装扩散(表面增强扩散)的表面增强。这项工作是为了更好地理解玻璃中的表面扩散及其与脆弱性的联系,并增强二氧化硅和相关玻璃的表面扩散,从而在蒸气沉积过程中具有更大的热力学稳定性。通过将PBO添加到二氧化硅中,玻璃的脆弱性在实验过程中连续增加10%<= x <= 70%。脆弱性的增加可能对应于表面增强扩散的增加,因为脆弱性和表面扩散是相关的。我们观察到,对于所研究的硅酸盐,尽管表面增强的扩散会随着脆弱性的增加而增加,但增强功能很小。较慢的扩散Si和O原子具有较高的增强功能,这可能会产生某些表面稳定效应。我们证明,与散装相比,在表面上,原子排列的变化与相似的扩散速率一致。最后,我们研究了有机和金属玻璃中先前观察结果的散装与表面扩散的趋势,发现在氧化物中,脆弱性增加可能与增强的表面扩散无关。
In this work, we use molecular dynamics simulations to study the enhancement of surface over bulk diffusion (surface enhanced diffusion) in (PbO)x(SiO2)1-x glasses. This work is motivated to better understand surface diffusion in glasses and its connection to fragility, and to enhance surface diffusion in silica and related glasses for greater thermodynamic stability during vapor-deposition. By adding PbO to silica, the fragility of glass increases continuously for 10% <= x <= 70% during experiments. The increase in fragility may correspond to an increase in surface enhanced diffusion, as fragility and surface diffusion are correlated. We observe that for the silicates investigated, while surface enhanced diffusion increases with fragility, the enhancement is quite small. The slower diffusing Si and O atoms have higher enhancements, which could allow for some surface stabilization effects. We demonstrate that there are only small changes in atomic arrangements, consistent with the similar diffusion rates, at the surface as compared to bulk. Finally, we examine the trend of bulk versus surface diffusion in view of previous observations in organic and metallic glasses and found that in oxides, fragility increase may not be strongly linked to enhanced surface diffusion.