论文标题
碱硼磷酸盐玻璃中的网络形成单元，能量景观和电导率激活能量：分析方法
Network-forming units, energy landscapes and conductivity activation energies in alkali borophosphate glasses: analytical approaches
论文作者
论文摘要
离子传导玻璃建模的主要挑战是了解各种可能的化学成分和特定的结构特性如何影响离子运输量。在这里，我们对碱硼磷酸盐玻璃的理论方法进行了重新访问，其中电导率激活能量随硼酸盐与磷酸盐混合比的变化与离子位点能量景观的修饰有关。景观修饰是由形成玻璃网络的不同单元的不同数量引起的，这导致了移动碱离子的反电荷的空间再分配。提出了理论方法，以计算网络以前单位浓度和用玻璃组成的激活能的变化。在几种碱硼磷酸盐玻璃杯上的应用与实验数据显示出良好的一致性。
A major challenge in the modeling of ionically conducting glasses is to understand how the large variety of possible chemical compositions and specific structural properties influence ionic transport quantities. Here we revisit and extend a theoretical approach for alkali borophosphate glasses, where changes of conductivity activation energies with the borate to phosphate mixing ratio are related to modifications of the ionic site energy landscape. The landscape modifications are caused by varying amounts of different units forming the glassy network, which lead to spatial redistributions of the counter-charges of the mobile alkali ions. Theoretical approaches are presented to calculate variations of both network former unit concentrations and activation energies with the glass composition. Applications to several alkali borophosphate glasses show good agreement with experimental data.
