First Principles and Experimental Study on the Atomic Formation of MnS-Al2SiO5 Inclusions in Steel

The complex inclusions of Al2O3-SiO2 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 Al2O3-SiO2 could reduce the stress concentration due to the high plasticity of the MnS. In this study, the formation of MnS-Al2SiO5 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 and S on the Al2SiO5 (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 Al2SiO5 (110) surface. The formation of the MnS on the surface of Al2SiO5 was proved by analyze the structure formed by the adsorbed atoms that shows the similar tetracyclic structure of the MnS crystal.

Automated summary

The study investigates the formation of MnS-Al2SiO5 complex inclusions at the atomic level using first principles calculation. It is found that MnS forms on the surface of Al2SiO5 and stable structures are analyzed. This research is of great significance for the optimization and stress analysis of steel products.