Al2O3 对熔融态高炉渣结构与黏度影响的分子动力学模拟
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曹亚然(1997—),女,硕士研究生,从事冶金固废综合利用方面的研究。

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X757; TF09

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国家自然科学基金区域创新发展联合基金资助项目(U20A20271);河北省自然科学基金资助项目(E2020209209)


Molecular dynamics simulation of effect of Al₂O₃ on structure and viscosity of molten blast furnace slag
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    摘要:

    Al2O3 过高会引起高炉渣性能(尤其是流动性)的恶化,给高炉正常冶炼带来一系列不良的影响。为了研究 Al2O3 对熔融态高炉渣结构与性能的影响规律,本文利用分子动力学方法系统研究不同 Al2O3 质量分数下熔融态高炉渣的微观结构及黏度变化情况,基于 BMH 势函数分析径向分布函数(RDF)、配位数(CN)、键长、键角分布函数和均方位移(MSD)等微观结构信息。结果表明:熔体中 Si 和 Al 主要以[SiO4]4-和[AlO4]5-四面体的形式存在,随着 Al 质量分数的增加,Si-O 和 Al-O的配位数逐渐向 4 靠近,预示着[SiO4]4-和[AlO4]5-四面体的结构变得越来越稳定;熔体中 Si-O、Al-O、Ti-O、Mg-O、Ca-O键的键长分别为 1.59、1.77、2.35、2.29、2.31 A,各键的键长随着 Al2O3 质量分数的增加并无明显变化;O-Si-O、O-Al-O、Si-O-Si 和 Si-O-Al 的键角分别在 109°、104°、145°、135°附近波动,其中 O-Si-O 键角分布曲线的峰高和峰宽保持最为稳定,再次表明高炉渣熔体内[SiO4]4-四面体结构基本不受 Al 质量分数的影响,是高炉渣网络结构中最为稳定的骨架结构。桥氧 Si-O-Si 质量分数降低,Al-O-Si 和 Al-O-Al 质量分数升高,非桥氧 Si-O-Ca、Al-O-Ca、Si-O-Ti、Si-O-Mg、Al-O-Ti、Al-O-Mg 质量分数呈下降趋势;利用均方位移(MSD)、爱因斯坦方程及黏度之间的关系函数,计算不同 Al2O3 质量分数下熔体内各原子的自扩散系数和黏度,结果表明:随着 Al2O3 质量分数的增加各原子的自扩散系数逐渐减小,黏度逐渐增大,当 Al2O3 质量分数超过 16%时,黏度增加变得缓慢。

    Abstract:

    Excessive Al2O3 will worsen the performance of blast furnace slag (especially fluidity) and bring a series of adverse effects on normal smelting of blast furnace. In order to study the influence of Al2O3 on the structure and properties of molten blast furnace slag, molecular dynamics method is used to systematically study the microstructure and viscosity changes of molten blast furnace slag with different Al2O3 mass fractions, and the microstructure informations such as radial distribution function (RDF), coordination number (CN), bond length, bond angle distribution function and mean square displacement (MSD) are analyzed based on BMH potential function. The results show that Si and Al in the melt mainly exist in the form of [SiO4]4- and [AlO4]5- tetrahedrons. With the increase of Al mass fraction, the coordination number values of Si-O and Al-O gradually approach 4, which indicates that the structures of [SiO4]4- and [AlO4]5- tetrahedrons become more and more stable. The bond lengths of Si-O, Al-O, Ti-O, Mg-O and Ca-O in the melt are 1.59, 1.77, 2.35, 2.29 and 2.31 A, respectively, and the bond lengths of each bond have no obvious change with the increase of Al2O3 mass fraction. The bond angles of O-Si-O, O-Al-O, Si-O-Si and Si-O-Al fluctuate around 109°, 104°, 145°, 135°, respectively, and the peak height and peak width of the O-Si-O bond angle distribution curve remain the most stable, which once again indicates that the [SiO4]4- tetrahedral structure in the blast furnace slag melt is basically not affected by Al mass fraction, and it is the most stable skeleton structure in the blast furnace slag network structure. The mass fraction of bridging oxygen Si-O-Si decreases, the mass fraction of Al-O-Si and Al-O-Al increases, and the mass fraction of non-bridging oxygen Si-O-Ca, Al-O-Ca, Si-O-Ti, Si-O-Mg, Al-O-Ti and Al-O-Mg decreases. The self-diffusion coefficient and viscosity of each atom in the melt with different Al2O3 mass fraction are calculated by using the relation function between mean square displacement (MSD), Einstein equation and viscosity. The results show that with the increase of Al2O3 mass fraction, the self-diffusion coefficient of each atom gradually decreases, and the viscosity gradually increases. When Al2O3 mass fraction exceeds 16%, the viscosity increases slowly.

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曹亚然,徐博,王铮铮,田晨,龙跃. Al2O3 对熔融态高炉渣结构与黏度影响的分子动力学模拟[J].烧结球团,2022,47(6):57-65

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  • 最后修改日期:2022-11-06
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