Investigation on the Formation Pathway of the MnS-Al2O3 Inclusions at Atomic Level in High-Speed Wheel Steel

In the high-speed wheel steel, the composite inclusions of MnS-Al2O3 reduce the overall elastic modulus of the Al2O3 and avoid the fatigue crack around the inclusions. It is of great industrial significance to clarify the mechanism of formation progress of the composite inclusions. In this paper, the formation process of the composite inclusions is simulated on an atomic scale by the first principle calculations through the adsorption model. The structure of MnS-Al2O3 composite inclusion was optimized through a series of cases with different adsorption sequences of the Mn and S atoms on the surface of Al2O3 inclusions. The most stable adsorption positions of the Mn and S atoms are determined by comparing the adsorption energy through structural optimization. The adsorption of the atoms is further explained by the calculation results of the density of state (DOS), the partial density of state (PDOS), and charge density distribution (CDD).

Automated summary

The formation process of composite inclusions was simulated on an atomic scale using first principle calculations through the adsorption model. The most stable adsorption positions of Mn and S atoms were determined by comparing the adsorption energy through structural optimization. The adsorption of the atoms was further explained by calculating the density of state (DOS), partial density of state (PDOS), and charge density distribution (CDD).