A Structure Model for Phase Separated Fluoroaluminosilicate Glass System by Molecular Dynamic Simulations
A Structure Model for Phase Separated Fluoroaluminosilicate Glass System by Molecular Dynamic Simulations
复制标题
分子动力学模拟相分离氟铝硅酸盐玻璃体系的结构模型
DOI：
10.1016/j.jeurceramsoc.2019.06.042
复制
发表时间：
2019
影响因子：
5.7
通讯作者：
Guodong Qian
中科院分区：
文献类型：
--
作者：
Junjie Zhao;Xiuxia Xu;Xiaotong Chen;Qian Xu;Zhou Luo;Xvsheng Qiao;Jincheng Du;Xianping Fan;Guodong Qian
氟氧化物玻璃和玻璃陶瓷已广泛应用于Ln3+掺杂的光学器件中。特别是，氟化物相分离被认为是纳米晶化的初始阶段，有助于实现可控晶化，并为氟氧化物玻璃提供低声子能环境。因此，描述这种相分离玻璃体系的结构模型对于设计高发光光学材料有很大帮助。在这项研究中，进行了大规模分子动力学（MD）模拟，以了解结构异质性并尝试提出氟铝硅酸盐玻璃的结构模型。模拟结果揭示了氟铝硅酸盐玻璃的不混溶行为，其分离成富氟化物相和富铝硅酸盐残余基体，其分别具有类似于氟化物和铝硅酸盐玻璃的结构特征。此外，Al3+在氧化物-氟化物相界面上连接氧和氟离子，维持玻璃体系的稳定性方面发挥着重要作用。
Oxyfluoride glass and glass ceramics have been widely used in optical devices with Ln3+doping. Especially, fluoride phase separation is considered as the initial stage of nanocrystallization that can help to realize the controllable crystallization and also provide the low phonon energy environment in oxyfluoride glass. Therefore, a structure model to describe this phase separated glass system is in great help for designing optical materials with high luminescence. In this study, large-scale molecular dynamics (MD) simulations were performed to understand the structural heterogeneity and make attempt to propose a structure model for fluoroaluminosilicate glass. The simulation results reveal immiscible behaviors of the fluoroaluminosilicate glass that separate into fluoride-rich phase and aluminosilicate-rich residual matrix, which have structural features analogous to fluoride and aluminosilicate glass, respectively. Besides, Al3+plays an essential role to inter-connect oxygen and fluorine ions on the oxide-fluoride phase interface, maintaining the stability of the glass system.