The high content of aluminum in the steel reacts with the CaO-Si2O-based mold fluxes, resulting in deterioration of the mold slag physical and chemical properties, which cannot be applied to the continuous casting molten slag casting process of high-Mn high-Al steel Herein, the thermodynamic and structural properties of low-reactivity CaO-Al2O3-based mold fluxes were investigated. The thermodynamic properties were studied based on the first principles of quantum mechanics. The results show that the formation of stable structures of B-O and O-B-O in the mold fluxes was beneficial to reduce the probability of structural interconnection, degree of polymerization, and viscosity of the molten slag. The increase in the ratio of CaO/Al2O3 = 0.88–2 led to an increase in the O2− concentration. O2− entered the [AlO4] structure to form a stable structure of [AlO6] and [AlO5], wherein [AlO6] was more stable than [AlO5], reducing the degree of polymerization of the network structure. When cosolvent content B2O3 = 2%–10%, a simple layered structure of [BO3] was formed, and the particle migration resistance, break temperature, and viscous activation energy of the mold fluxes were reduced, while the corrected optical basicity of mold fluxes was gradually increased.

中文翻译：

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B2O3调节的CaO-Al2O3基助熔剂结构和粘度的计算与分析

钢中铝含量高，与CaO-Si2O基保护渣发生反应，导致结晶渣理化性能变差，不能应用于高锰高铝的连铸熔渣铸造工艺。钢 在此，研究了低反应性 CaO-Al2O3 基保护渣的热力学和结构特性。基于量子力学的第一原理研究了热力学性质。结果表明，在保护渣中形成稳定的 BO 和 OBO 结构有利于降低结构互连的概率、聚合度和熔渣粘度。CaO/Al2O3 = 0.88-2 比率的增加导致 O2− 浓度的增加。O2-进入[AlO4]结构，形成[AlO6]和[AlO5]的稳定结构，其中[AlO6]比[AlO5]更稳定，降低了网络结构的聚合度。当助溶剂B2O3=2%~10%时，形成了简单的[BO3]层状结构，降低了助熔剂的颗粒迁移阻力、断裂温度和粘性活化能，而修正了助熔剂的光学碱度逐渐增加。