Tantalum silicate glasses serve as laser host materials to take advantage of their high refractive index and the ability to tailor their physical properties in the design of high‐performance photonic and photoelectric components. However, successful attainment of feature control in tantalum‐doped materials remains a longstanding problem due to the limited understanding of local structure around the tantalum ions, a problem that lies at the heart of predicting the micro‐ and macroscopic properties of these glasses. Herein, we present a novel approach for predicting the local structural environments in tantalum silicate glass based on a phase diagram approach. The phase relations and glass formation region of Li₂O–Ta₂O₅–SiO₂ ternary systems are explored to calculate the structure and additive physical properties of lithium tantalum silicate glasses. These measured and calculated results are in good quantitative agreement, indicating that the phase diagram approach can be applied broadly to Li₂O–Ta₂O₅–SiO₂ ternary glass systems. Using the phase diagram approach, the local structure of tantalum can be directly obtained. Each Ta atom is surrounded by six atoms, and its polyhedron, the TaO₆ octahedron, bonds through oxygen to Li and Ta. As a network modifier, Ta⁵⁺ depolymerizes the silicate glass structure by modulating the local structure of lithium atoms in Li₂O–Ta₂O₅–SiO₂ ternary glass system. The compositional dependence of structure in lithium tantalum silicate glasses is quantitatively determined based on the structure of the nearest neighbor congruent compound through the lever rule. These findings offer a precise prediction of tantalum silicate glass properties with quantitative control over local structural environment of the disordered materials.

中文翻译：

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相图法定量预测Li2O–Ta2O5–SiO2玻璃的结构和性能

硅酸钽玻璃用作激光主体材料，可在高性能光子和光电组件的设计中利用其高折射率和定制其物理特性的能力。然而，由于对钽离子周围局部结构的了解有限，因此在钽掺杂材料中成功实现特征控制仍然是一个长期存在的问题，而这正是预测这些玻璃的微观和宏观特性的核心问题。在这里，我们提出了一种基于相图方法预测硅酸钽玻璃局部结构环境的新颖方法。Li ₂ O–Ta ₂ O ₅ –SiO _2的相关系和玻璃形成区域探索三元体系以计算硅酸钽钽玻璃的结构和加成物性。这些测量和计算结果与定量结果吻合良好，表明该相图方法可广泛应用于Li ₂ O–Ta ₂ O ₅ –SiO ₂三元玻璃体系。使用相图方法，可以直接获得钽的局部结构。每个Ta原子被六个原子包围，其多面体TaO ₆八面体通过氧与Li和Ta键合。作为网络改性剂，Ta ⁵⁺通过调节Li ₂ O–Ta ₂中锂原子的局部结构来解聚硅酸盐玻璃结构。O ₅ -SiO ₂三元玻璃体系。硅酸钽钽玻璃的结构组成依存性是根据最邻近的全同化合物的结构通过杠杆法定量确定的。这些发现通过对无序材料的局部结构环境进行定量控制，提供了对硅酸钽玻璃性能的精确预测。