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Nucleation and growth for magnesia inclusion in Fe–O–Mg melt

机译：Fe–O–Mg熔体中氧化镁夹杂物的形核和生长

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The crystallization process of magnesia in iron melt begins with nucleation, which determines the structure and size of magnesia inclusions. Thus, it is necessary to have a deep insight into the crystallization of magnesia by two-step nucleation mechanisms. In this work, the two-step nucleation method was used to investigate the behavior during the early stages of magnesia inclusions crystallization. A first principles method was applied to calculate the thermodynamic properties of magnesia crystal from various cluster structures for the formation of magnesia inclusions. Based on the numerical results, the nucleation mechanism of magnesia in liquid iron has been discussed. The magnesia clusters appear as the structural units for Mg-deoxidation reaction in the liquid iron, and the residual magnesia clusters are the reason for the supersaturation ratio or the excess oxygen for MgO formation in the liquid iron. Based on the comparison between Mg-deoxidation equilibrium experiments and numerical results, the previous experiments may be in a different thermodynamic state. The equilibrium reaction product should be not only magnesia clusters but also bulk-magnesia in those equilibrium experiments.
机译：铁熔体中氧化镁的结晶过程始于成核，这决定了氧化镁夹杂物的结构和大小。因此，有必要通过两步成核机制深入了解氧化镁的结晶过程。在这项工作中，采用两步成核方法研究了氧化镁夹杂物结晶早期的行为。应用第一原理方法从各种簇结构计算氧化镁晶体的热力学性质以形成氧化镁夹杂物。基于数值结果，讨论了镁在铁水中的成核机理。氧化镁团簇是铁水中Mg脱氧反应的结构单元，残留的氧化镁团簇是铁水中MgO形成过饱和比或过量氧的原因。基于镁脱氧平衡实验与数值结果的比较，以前的实验可能处于不同的热力学状态。在那些平衡实验中，平衡反应产物不仅应该是氧化镁团簇，而且还应该是体积镁。

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