The influence of Al2O3 content on the microstructure and properties of low basicity refining slag
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摘要: 探讨了低碱度精炼渣系CaO-MgO-Al2O3-SiO2中Al2O3含量对其微观结构和性能的影响。采用分子动力学模拟方法，系统地分析了不同Al2O3含量对低碱度精炼渣系的微观结构与性质的影响。结果表明，Al2O3含量的增加对体系的径向分布函数、配位数和键角等无明显影响，但显著降低了体系的FO和NBO含量，强化了体系的网络结构。此外，Al2O3含量的增加使渣系中元素的扩散能力降低，扩散能力的顺序为Mg2+>Ca2+>Al3+>O2−>Si4+。随着Al2O3质量分数的增加，渣系黏度逐渐增大，这与扩散系数的变化趋势相反。该结果建立了低碱度渣系结构与性能之间的联系，为非铝脱氧工艺采用适合的低碱度渣提供了理论支撑。Abstract: The effect of Al2O3 content on the microstructure and properties of low basicity refining slag system CaO-MgO-Al2O3-SiO2 was investigated. The effect of different Al2O3 contents on the microstructure and properties of the low basicity refining slag system was systematically analyzed using molecular dynamics simulation. The results showed that the increase of Al2O3 content had no significant effect on the radial distribution function, coordination number and bond angle of the system, but significantly reduced the FO and NBO contents of the system and strengthened the network structure of the system. In addition, the increase of Al2O3 content decreased the diffusion ability of elements in the slag system, and the order of diffusion ability was Mg2+>Ca2+>Al3+>O2−>Si4+. The viscosity of the slag system gradually increased with the increase of Al2O3 mass fraction, which was opposite to the trend of the diffusion coefficient. The results establish a link between the structure and performance of low basicity slag systems, and provide theoretical support for the use of suitable low basicity slags for non-aluminum deoxidation processes.
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Key words:
- refining slag /
- low basicity /
- Al2O3 content /
- molecular dynamics simulation /
- viscosity /
- diffusion coefficient
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图 1 目标渣系在相图上的分布示意
Figure 1. Schematic diagram of the distribution of the target slag system on the phase diagram
图 2 不同Al2O3含量的硅铝酸盐渣系的网状结构示意
（a）Al2O3含量0；（b）Al2O3含量30%
Figure 2. Schematic diagram of the network structure of aluminosilicate slag system with different Al2O3 contents
图 3 A6模型的离子-O的RDF曲线和配位曲线（1 Å=0.1 mm）
（a）RDF曲线；（b）配位曲线
Figure 3. RDF curves and coordination curves of ions-O in A6 model
图 4 不同Al2O3含量下硅铝酸盐渣系中Si-O和Al-O的配位数变化
Figure 4. Changes in coordination number of Si-O and Al-O in aluminosilicate slag systems with different Al2O3 contents
（a）Si-O；（b）Al-O
图 5 不同Al2O3含量对渣系的键角特征影响
Figure 5. Effect of different Al2O3 contents on the bond angle characteristics of slag systems
（a）O-Si-O；（b）O-Al-O
图 6 不同Al2O3含量下硅铝酸盐渣系中各类型氧含量变化
Figure 6. Changes in the contents of various types of oxygen in aluminosilicate slag systems with different Al2O3 contents
图 7 不同Al2O3含量下硅铝酸盐渣系中各具体类型氧含量变化
（a）非桥氧；（b）桥氧；（c）三配位氧
Figure 7. Changes in the contents of specific types of oxygen in aluminosilicate slag systems with different Al2O3 contents
图 8 Al2O3含量对体系中离子和熔渣整体扩散系数的影响
Figure 8. Effect of Al2O3 content on the diffusion coefficient of ions and the overall slag in the system
图 9 Al2O3含量对体系局部结构影响微观示意
Figure 9. Microscopic schematic diagram of the influence of Al2O3 content on the local structure of the system
图 10 不同Al2O3含量对渣系黏度的影响
Figure 10. Viscosity variation curves of slag systems corresponding to different Al2O3 contents
表 2 原子有效电荷和Buckingham势函数参数[14]
Table 2. Atomic effective charge and Buckingham potential function parameters
元素 原子有效电荷/e Buckingham势函数参数 Aij /eV ρij /Å Cij /eV·Å6 Si +2.4 13702.91 0.193817 54.681 Al +1.8 12201.42 0.195628 31.997 Ca +1.2 7747.183 0.252623 93.109 Mg +1.2 7063.4907 0.210901 19.210 O −1.2 2029.22 0.343645 192.58 注：1 Å=0.1 nm 
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表 1 渣系成分
Table 1. Slag compositions
% 模型 CaO Al2O3 SiO2 MgO A0 47.5 0 47.5 5 A1 45 5 45 5 A2 42.5 10 42.5 5 A3 40 15 40 5 A4 37.5 20 37.5 5 A5 35 25 35 5 A6 32.5 30 32.5 5
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