The complex inclusions of Al 2 O 3 -SiO 2 is a common inclusion in the steel, which leads to the stress concentration in the steel products. The formation of MnS on the surface of Al 2 O 3 -SiO 2 could reduce the stress concentration due to the high plasticity of the MnS. In this study, the formation of MnS-Al 2 SiO 5 complex inclusions is investigated at the atomic level by using first principles calculation based on the density functional theory (DFT). The adsorption energy of the atoms of Mn

more »

... and S on the Al 2 SiO 5 (110) surface was calculated with various initial positions and sequence. The interaction among the atoms was calculated to analyze the stable structures after the adsorption of the Mn and S on the Al 2 SiO 5 (110) surface. The formation of the MnS on the surface of Al 2 SiO 5 was proved by analyze the structure formed by the adsorbed atoms that shows the similar tetracyclic structure of the MnS crystal.