The quantitative distribution of different Q_i species in binary calcium silicate glasses and their melts has been investigated by in-situ high temperature Raman spectroscopy, ²⁹Si MAS NMR and quantum chemistry (QC) ab initio calculations. The structural units and several cluster structure models have been designed, optimized and calculated by ab initio calculations. The attribution of their vibrational modes, vibrational wavenumbers of non-bridging silicon-oxygen (Si-O_nb) and Raman scattering cross sections (SCS) have then been worked out and analyzed. The functional relationship between the SCS and stress index of silicon-oxygen tetrahedron (SIT) was established for the model clusters of delicate Q_i. Quantitative distributions of Q_i in calcium silicate glasses and melts are finally obtained which are in good agreement with the experimental results of ²⁹Si MAS NMR. Although the primary structure present in calcium silicate glasses and melts is the same, the relative distribution of Q_i is different. On the basis of the present work, it will be helpful to predict the physicochemical properties of silicate slag.

通过原位高温拉曼光谱，²⁹ Si MAS NMR和量子化学从头计算，研究了二元硅酸钙玻璃及其熔体中不同Q _i物种的定量分布。结构单元和几个簇结构模型已通过从头算起进行了设计，优化和计算。它们的振动模式，非桥接硅氧（Si-O _nb）的振动波数的归因）和拉曼散射截面（SCS），然后进行了分析。针对精细Q _i的模型群，建立了SCS与硅氧四面体（SIT）应力指数之间的函数关系。最终获得Q _i在硅酸钙玻璃和熔体中的定量分布，这与²⁹ Si MAS NMR的实验结果非常吻合。尽管存在于硅酸钙玻璃和熔体中的主要结构相同，但Q _i的相对分布却不同。在目前的工作基础上，有助于预测硅酸盐矿渣的理化性质。