Abstract The structure of xBaO•(1-x)B2O3 (x = 0.20, 0.25, 0.30, 0.35, and 0.40) glasses were studied by Raman spectroscopy and the thermodynamic model of Shakhmatkin and Vedishcheva (SVTDM). Nine system components were considered in the SVTDM: BaO, B2O3, 2BaO•5B2O3, 2BaO•B2O3, 3BaO•B2O3, 4BaO•B2O3, BaO•B2O3, BaO•2B2O3, and BaO•4B2O3. In all components of the SVTDM with non-negligible equilibrium abundance, only three short range order structural units were identified on the basis of structural data: trigonal boron with three bridging oxygen atoms (T3), trigonal boron with two bridging oxygen atoms (T2), and tetragonal boron with four bridging oxygen atoms (Q4). The Multivariate Curve Analysis (MCR) of the baseline subtracted and thermally corrected experimental Raman spectra was performed for three components. MCR resulted in the Raman spectra (so called loadings) and relative abundances (so called scores) of each considered structural unit. On the basis of strong positive correlations between the equilibrium molar amounts of structural units and scores, the particular structural units were attributed to individual loadings. This result was confirmed by the structural analysis of the individual loadings.

中文翻译：

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BaO-B2O3 玻璃的热力学模型和拉曼光谱

摘要 采用拉曼光谱和Shakhmatkin-Vedishcheva热力学模型(SVTDM)研究了xBaO•(1-x)B2O3 (x = 0.20、0.25、0.30、0.35和0.40)玻璃的结构。在 SVTDM 中考虑了九个系统组件：BaO、B2O3、2BaO•5B2O3、2BaO•B2O3、3BaO•B2O3、4BaO•B2O3、BaO•B2O3、BaO•2B2O3 和 BaO•4B2O3。在具有不可忽略平衡丰度的 SVTDM 的所有组分中，仅根据结构数据确定了三个短程有序结构单元：具有三个桥接氧原子的三角硼 (T3)，具有两个桥接氧原子的三角硼 (T2) , 和具有四个桥接氧原子 (Q4) 的四方硼。对三个组分进行基线扣除和热校正实验拉曼光谱的多元曲线分析 (MCR)。MCR 产生每个考虑的结构单元的拉曼光谱（所谓的载荷）和相对丰度（所谓的分数）。基于结构单元的平衡摩尔量与分数之间的强正相关，特定的结构单元归因于单独的载荷。这一结果得到了各个载荷的结构分析的证实。