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First Principles and Experimental Study on the Atomic Formation of MnS–Al2SiO5 Inclusions in Steel
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 Mndoi:10.2355/isijinternational.isijint-2022-014 fatcat:uqeuhruyevepfnlhx7jbbp7d2m