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

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.