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Effects of Bi Inclusion on Tensile Mechanical Property and Deformation Mechanism of Nanopolycrystalline Fe: A Molecular Dynamics study

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Abstract

The effects of bismuth inclusion on the mechanical properties and deformation mechanisms of nanopolycrystalline iron under uniaxial tensile loading were investigated using molecular dynamics simulations. The analysis of the stress-strain behavior of polycrystalline pure Fe and alloy containing Bi inclusion shows that the Young’s modulus of the latter is lower, the strain into the yield stage is smaller, and the yield strength is significantly decreased. Microscopic analysis of pure Fe polycrystalline and Fe–Bi polycrystalline systems with small grain size shows that the deformation mechanisms of pure Fe polycrystalline systems are mainly grain boundary migration, grain boundary slip and grain twisting, while a limited amount of twinning can be observed. The deformation of Fe–Bi system is accomplished based on the deformation mechanism of pure Fe system combined with the shear slip of atoms in Bi inclusion and adjacent region. Meanwhile, the nucleation and growth of cavity can be observed inside the inclusion.

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Funding

This work was supported by the Key Research and Development Projects of Shaanxi Province Project of Shaanxi Province, China (grant no. 2022GY-399).

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Authors and Affiliations

  1. School of Mechanical and Electrical Engineering, Xi’an University of Architecture and Technology, 710055, Xi’an, China

    Jingcheng Zhang, Fazhan Wang, Minggang Wang, Hongbo Wang & Zhen Chen

  2. College of Humanities, University of Exeter, EX4 4QJ, Exeter, UK

    Yixuan Wang

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Contributions

J.C. Zhang, M.G. Wang, and H.B. Wang, and are involved in the simulation, calculation, verification, and writing the paper work; Z. Chen visualized the post-processing; F.Z. Wang guided the writing; X.Y. Wang supervised the funding support.

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Correspondence to Fazhan Wang.

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Jingcheng Zhang, Wang, F., Wang, M. et al. Effects of Bi Inclusion on Tensile Mechanical Property and Deformation Mechanism of Nanopolycrystalline Fe: A Molecular Dynamics study. Phys. Metals Metallogr. 124, 1632–1643 (2023). https://doi.org/10.1134/S0031918X23601932

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