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First-principles calculation of structural stability and mechanical properties of Cr doped Mo2C carbide

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Abstract

Bearing steel has high alloying element contents of Mo and Cr, and are easy to form carbide Mo2C which can dissolve a small amount of Cr up to 5%. To analyze the effect of Cr elements on Mo2C, the first-principles theory, the virtual crystal approximation principle and the PW91 functional form under the generalized gradient approximation were adopted. Firstly, The structural stability, elastic properties and electronic properties of Cr solid solution in Mo2C with Orthorhombic and hexagonal structure were calculated by adding Cr with mass fraction of 1–5wt% to Mo2C. Then, through the analysis of calculation results, it is found that the binding energy of Mo2C with the addition of Cr increased and becomes more stable. The elastic modulus also changes, and the addition of Cr increases the bulk modulus and Young’s modulus of Mo2C to improve the hardness. At the same time, the Poisson’s ratio decreases, which results in the reducing of the plasticity and toughness. The results indicate that the addition of Cr element makes the stability and elastic properties of Mo2C better, which serves as a theoretical guide to optimize the performance of bearing steel.

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The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Faculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, China

    Xiating Liu & Xiaolong Zhou

  2. Institute for Special Steels, Central Iron and Steel Research Institute, Beijing, 100081, China

    Maosheng Yang

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  1. Xiating Liu
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  2. Xiaolong Zhou
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection and analysis were performed by XL, LZ and MY. The first draft of the manuscript was written by XL and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Xiaolong Zhou.

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Liu, X., Zhou, X. & Yang, M. First-principles calculation of structural stability and mechanical properties of Cr doped Mo2C carbide. J Mater Sci: Mater Electron 34, 961 (2023). https://doi.org/10.1007/s10854-023-10364-3

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