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Study on the growth and morphology evolution of titanium oxide clusters in molten iron with molecular dynamics simulation

机译：分子动力学模拟研究铁水中二氧化钛团簇的生长和形貌演变

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Formation of nano-scale titanium oxides is a desirable result in the deoxidation process of steelmaking. However, the nucleation of nano-scale titanium oxide inclusions remains unknown up to now because of the difficulty in observing and detecting inclusions in steel melt. In this work, we studied the formation and evolution of titanium oxygen clusters in molten iron by molecular dynamics (MD) simulation using empirical atomic interaction potentials. The structures of small titanium oxygen clusters in iron are reasonable compared to the first-principles simulation results. The growth process of small clusters into larger clusters was simulated and it is found the clusters grow through the collision mechanism, with the intermediate products exhibiting chain structures. The iron environment was found to play an important role in the structural form of the titanium oxygen clusters. This study is useful to provide the details of formation and the growth mechanism of titanium oxygen clusters and to provide a valuable picture for the nucleation mechanism of titanium oxide in molten steel.
机译：在炼钢的脱氧过程中，形成纳米级氧化钛是理想的结果。然而，由于难以观察和检测钢水中的夹杂物，因此纳米氧化钛夹杂物的成核作用至今仍未知。在这项工作中，我们使用经验原子相互作用势通过分子动力学（MD）模拟研究了铁水中钛氧簇的形成和演化。与第一性原理模拟结果相比，铁中小的钛氧簇的结构是合理的。模拟了小团簇向大团簇的生长过程，发现团簇通过碰撞机理生长，中间产物呈现链状结构。发现铁环境在钛氧簇的结构形式中起重要作用。这项研究有助于提供详细的钛氧簇的形成和生长机理，并为钢水中钛氧化物的成核机理提供有价值的图片。

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