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Hardness prediction of the carbides in Fe-based multi-elements alloy by first-principles

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Abstract

The electronic structures of the carbides such as VC, WC, V2C, Mo2C, Cr7C3 and Cr23C6 in Fe-based multi-elements alloy were investigated by first principles. According to the bonding characteristics, the different models were adopted to predict the hardness of these carbides, then, which were compared with experimental. The results show that VC, WC, V2C, Mo2C, Cr7C3 and Cr23C6 are all strong covalent solids and a small metallicity, as well as the contribution of d valence electrons to s-p-d hybridization. Their hardness are 25.80 GPa, 24.28 GPa, 11.52 GPa, 17.06 GPa, 15.07 GPa and 12.78 GPa respectively, which are good agreement with experimental.

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Acknowledgments

This work was sponsored by Program for National Natural Science Foundation of China (51771167) and (51471148) and the Royal Society International Exchange Program.

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Authors and Affiliations

  1. State Key Laboratory of Metastable Materials Science & Technology, Yanshan University, Qinhuangdao, China

    Jianghao Lu & Qingxiang Yang

  2. School of Metallurgy and Energy, North China University of Science and Technology, Tangshan, China

    Jing Guo

  3. Continuing Education Centre, Hebei Construction Material Vocational and Technical College, Qinhuangdao, China

    Changjun Shi

  4. School of Engineering, Liverpool John Moores University, Liverpool, L3 3AF, UK

    Xuejun Ren

  5. Department of Materials Engineering, Hebei Construction Material Vocational and Technical College, Qinhuangdao, China

    Fei Han

  6. Fujian Provincial Key Laboratory of Welding Quality Intelligent Evaluation, Longyan University, Longyan, China

    Jibo Wang

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  1. Jianghao Lu
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  3. Changjun Shi
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Correspondence to Jibo Wang or Qingxiang Yang.

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Lu, J., Guo, J., Shi, C. et al. Hardness prediction of the carbides in Fe-based multi-elements alloy by first-principles. MRS Communications 13, 1315–1319 (2023). https://doi.org/10.1557/s43579-023-00458-8

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