First Principles and Experimental Study on the Atomic Formation of MnS–Al<sub>2</sub>SiO<sub>5</sub> Inclusions in Steel

نویسندگان

چکیده

The complex inclusions of Al2O3–SiO2 is a common inclusion in the steel, which leads to stress concentration steel products. formation MnS on surface could reduce due high plasticity MnS. In this study, MnS–Al2SiO5 investigated at atomic level by using first principles calculation based density functional theory (DFT). adsorption energy atoms Mn and S Al2SiO5 (110) was calculated with various initial positions sequence. interaction among analyze stable structures after surface. proved structure formed adsorbed that shows similar tetracyclic crystal.

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ژورنال

عنوان ژورنال: Isij International

سال: 2022

ISSN: ['0915-1559', '1347-5460']

DOI: https://doi.org/10.2355/isijinternational.isijint-2022-014