论文标题
原子结构和修饰剂聚集在硅酸盐玻璃中：修饰阳离子的效果
Atomic Structure and Modifiers Clustering in Silicate glasses: Effect of Modifier Cations
论文作者
论文摘要
氧化物玻璃是由玻璃的前多面体网络制成的，其修饰符在中和玻璃的前聚类玻璃的电荷或将玻璃网络解散。众所周知，修饰剂含量对玻璃结构和特性的影响是一定程度的。但是，未详细研究了修饰符类型对聚类的影响和在玻璃中形成相位分离的趋势，直到现在直到现在仍未完全理解。在这里，我们使用分子动力学来研究修饰符类型对一系列修饰的硅酸盐玻璃的结构和聚类趋势的影响。具体而言，我们表明修饰符的趋势 - 修饰符簇的形成与修饰符的大小和修饰符 - 氧键强度有关。还讨论了不同修饰符对玻璃短和中等结构的影响。这使我们能够概述阳离子性质对玻璃特性的影响，并为玻璃特性的进一步开发和优化打开一个新窗口。
Oxide glasses are made of a network of glass former polyhedra, and modifiers which have a role in neutralizing the charge of the glass former polyhedra or depolymerize the glass network. The effect of the modifier content on the structure and properties of the glass are to some extent, well known. However, the effect of the type of modifiers on the clustering and the tendency to form a phase separation in the glass is not investigated in detail and still not fully understood until now. Here, we use molecular dynamics to investigate the effect of the modifier type on the structure and the clustering tendency of a series of modified silicate glasses. Specifically, we show that the tendency of modifier -- modifier cluster formation is linked to the modifier size and modifier -- oxygen bond strength. The effect of different modifiers on the short- and medium-range structure of the glass is also discussed. This allows us to get an overview of the effect of cations nature on the properties of the glass and opens a new window for further development and optimization of the glass properties.
