Effect of modifier cation field strength on the structures of magnesium oxide containing aluminoborosilicate glasses
Effect of modifier cation field strength on the structures of magnesium oxide containing aluminoborosilicate glasses
复制标题
改性剂阳离子场强对含氧化镁铝硼硅酸盐玻璃结构的影响
DOI：
10.1111/ijag.16599
复制
发表时间：
2022
影响因子：
2.1
通讯作者：
Du, Jincheng
中科院分区：
文献类型：
--
作者：
Tuheen, Manzila Islam;Du, Jincheng
网络玻璃结构通常由网络形成物及其连接来表征，但改性剂也可以对玻璃结构的各种特征起重要作用。在这项工作中，我们研究了常见的改性剂阳离子的阳离子场强度（CFS）的影响与CFS的铝硼硅酸盐玻璃的结构上的大的差异进行分子动力学（MD）模拟与最近开发的潜力。结果发现，具有较高CFS的改性剂阳离子，如Mg 2+显着降低了四重配位硼的分数，这表明具有较高场强的阳离子有利于非桥接氧生成的硅酸盐网络中，是有效的电荷补偿。从我们的MD模拟的结果进行了比较，从NMR和拉曼光谱研究的结果在文献中，以及从其他MD模拟。从模拟结果和相关讨论中可以看出CFS对玻璃结构的影响以及Mg ~（2+）离子的结构作用。
Network glass structures are commonly characterized by the network formers and their linkage but modifiers can also play an important role on various features of glass structures. In this work, we investigated the effect of cation field strength (CFS) of common modifier cations with large differences of CFS on the structures of aluminoborosilicate glasses by performing molecular dynamics (MD) simulations with recently developed potentials. It was found that modifier cations with higher CFS such as Mg2+significantly reduced the fraction of fourfold coordinated boron, suggesting that the cations with higher field strength favor nonbridging oxygen generation in the silicate network and are less effective for charge compensation. The findings from our MD simulations are compared with the results from NMR and Raman spectroscopy studies in the literature as well as those from other MD simulations. Insights of the CFS effect on glass structures and the structural role of Mg2+ions are gained from these simulations results and related discussions.