Abstract
It is an important way for TiN inclusions to play the role of oxide metallurgy to induce inclusions or ferrite heterogeneous nucleation, while MnS and Fe precipitate on TiN are two typical growth modes. Understanding the formation process of TiN–MnS/Fe composite interface is extremely important for the control of TiN containing composite inclusions in steel and the effectiveness of catalyst. Based on the thermodynamic characteristics of TiN induced precipitation of MnS and Fe in steel, the bond structure, charge and energy of TiN crystal structure, TiN (111) N terminal surface structure and TiN–MnS/Fe interface structure are calculated by the first principle method. The growth mechanism of MnS/Fe on TiN surface at atomic scale is analyzed. The results show that TiN is a semi-metallic crystal with a band gap of 3.0 eV; Mn and Fe atoms will be adsorbed on the TiN (111) N terminal surface in the form of face-center cubic (FCC) stacking; MnS and Fe will grow on the TiN surface to form an interface system, and the influence distances of TiN template effect are 12.587 Å and 10.588 Å, respectively. The growth part (MnS and Fe) affected by TiN can be divided into two layers: coherent epitaxial layer (CEL) and transition layer (TL), in which the CEL and TL of TiN–MnS interface are both four layers, while the two and four layers of TiN–Fe interface.
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