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Effect of solute Ce, Mn, and Si on mechanical properties of silicon steel: insights from DFT calculations

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Abstract

The influence of solute Ce, Mn, and Si on the mechanical properties of silicon steel was investigated by first-principles calculation. Ce, Mn, and Si can all be solubilized in Fe matrix. Ce significantly reduces the incompressibility and rigidity of the system but also significantly improves the toughness and machinability. The effect of Mn on mechanical properties of the system is not obvious. Si has a significant effect on the improvement in incompressibility and rigidity but a limited effect on the improvement in toughness and machinability. The metallic bond strength of Fe–Ce, Fe–Mn, and Fe–Si doped systems is weaker than that of the pure Fe system, which can be used to explain the reduction in the incompressibility and rigidity of these doped systems. The relatively high electron cloud density in the doped system may be responsible for the increase in toughness.

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Acknowledgements

This work is supported by National Natural Science Foundation of China (No. 52204364), China Postdoctoral Science Foundation (No. 2021MD703850), Central Guidance on Local Science and Technology Development Fund Projects of Inner Mongolia Autonomous Region (No. 2022ZY0090), and Basic Scientific Research Business Expenses of Colleges and Universities in Inner Mongolia Autonomous Region (2023QNJS011).

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Authors and Affiliations

  1. School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, 014010, Inner Mongolia, China

    Xiang-jun Liu, Ji-chun Yang, Hui-ping Ren, Ming-yi Zhang & Chang-qiao Yang

  2. Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resource, Inner Mongolia University of Science and Technology, Baotou, 014010, Inner Mongolia, China

    Xiang-jun Liu & Hui-ping Ren

  3. Inner Mongolia North Heavy Industries Group Co., Ltd., Baotou, 014010, Inner Mongolia, China

    Xiao-bin Jia

  4. Inner Mongolia Metal Material Research Institute, Baotou, 014010, Inner Mongolia, China

    Ming-yi Zhang

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  1. Xiang-jun Liu
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Liu, Xj., Yang, Jc., Ren, Hp. et al. Effect of solute Ce, Mn, and Si on mechanical properties of silicon steel: insights from DFT calculations. J. Iron Steel Res. Int. 31, 700–709 (2024). https://doi.org/10.1007/s42243-023-01080-7

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  • DOI: https://doi.org/10.1007/s42243-023-01080-7

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