Application of topological constraint theory to alkali borate and silicate glass systems
Application of topological constraint theory to alkali borate and silicate glass systems
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DOI：
10.1016/j.jnoncrysol.2023.122731
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发表时间：
2024-01
影响因子：
3.5
通讯作者：
N. Keninger;S. Feller
中科院分区：
文献类型：
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作者：
N. Keninger;S. Feller
摘要将拓扑约束理论(TCT)原理应用于碱性硼酸盐和硅酸盐玻璃体系，建立了较宽组成范围的中程结构模型。硼酸锂的结构模型是从Feller，Dell和Bray模型[1]推导出来的，并扩展到R=3的末端组合物，其中R是锂氧化物与硼酸盐的摩尔比。用核磁共振[2]和拉曼[3]数据建立了硼酸钠结构模型，并考虑了碳酸盐在玻璃中的滞留[4]。该模型被推广到R=3，类似于硼酸锂体系。硅酸盐体系模型是从29Si核磁共振数据[5]中创建的，并在必要时加入了碳酸盐保留[6]。约束模型考虑了中程结构对体系的影响，并考虑了与非桥氧不直接相关的“松散”碱的影响。然后使用碱性硼酸盐、硅酸盐和硼硅酸盐体系的约束模型来预测玻璃化转变温度和脆性等性质。
Abstract Principles of Topological Constraint Theory (TCT) were applied to alkali borate and silicate glass systems using intermediate range structural models over wide compositional ranges. The structural model for lithium borate was derived from the Feller, Dell, and Bray model [1] and extended to the terminal composition at R= 3 where R is the molar ratio of lithium oxide to borate. The sodium borate structural model was built using both NMR [2] and Raman [3] data, and also included carbonate retention in the glass [4]. This model was extended to R= 3 similarly to the lithium borate system. The silicate system models were created from 29 Si NMR data [5] and also incorporated carbonate retention where necessary [6]. Constraint models considered the effect of intermediate range structures on the system, and also incorporated the effect of “loose” alkali which is not directly associated with a non-bridging oxygen. Constraint models of the alkali borate, silicate, and borosilicate systems were then used to predict properties such as glass transition temperature and fragility.