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

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Abstract

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).

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Acknowledgement

The authors greatly acknowledge the support of the projects from the Excellent Youth Foundation of Hebei Province, China (E2021209039), Hebei Financial Support Project for the Introduced Overseas Student (C20210309); the National Natural Science Foundation of China (No. 52074056) and the Natural Science Foundation of Chongqing, China (No. cstc2020jcyj-msxmX0449).

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Authors and Affiliations

  1. College of Materials Science and Engineering, Chongqing University, 400044, Chongqing, People’s Republic of China

    Xiaopei Guo & Jie Dang

  2. School of Metallurgy and Energy, North China University of Science and Technology, 063210, Hebei, People’s Republic of China

    Min Tan, Tao Li, Kai Liu & Liying Ju

  3. College of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Theoretical and Computational Chemistry, Chongqing University, Chongqing, 400044, People’s Republic of China

    Bo Shang

  4. National Innovation (Qingdao) High speed Train Material Research Institute Co. LTD, 266109, Qingdao, People’s Republic of China

    Xiaoming Ding

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  1. Xiaopei Guo
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Correspondence to Tao Li.

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Guo, X., Tan, M., Li, T. et al. Investigation on the Formation Pathway of the MnS–Al2O3 Inclusions at Atomic Level in High-Speed Wheel Steel. Inter Metalcast 17, 2741–2753 (2023). https://doi.org/10.1007/s40962-022-00941-3

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