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

Qian Meng, Xiaopei Guo, Tao Li, Bo Shang, Liying Ju, Fucheng Zhang
2022 ISIJ International  
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.
doi:10.2355/isijinternational.isijint-2022-014 fatcat:uqeuhruyevepfnlhx7jbbp7d2m