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First-principles study of the structural and mechanical properties of substitution-doped Mg5Si6

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Abstract

The structural, mechanical, and electronic properties of the metastable β″-Mg5Si6 phase doped with six elements were calculated by using DFT. Our calculated lattice constants of pristine Mg5Si6 are in good agreement with the experimental and other theoretical values. It is found that all doping elements preferentially occupy the Mg site in the Mg5Si6 structure. The independent elastic constants of Mg9Si12X (X = Li, Ca, Al, Ge, Cu, Zn) structures are calculated and a series of mechanical moduli (bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio) are determined. The Debye temperature and the anisotropy of doped structures are also investigated. Doping Ge can significantly improve the toughness of Mg9Si12Ge structure, and the doping Li and Zn atoms are beneficial to enhance the strength and hardness of Mg9Si12X structures. Finally, the type of interatomic bonding and charge transfer in the materials are determined by the electronic structure analysis. Electron orbital hybridization will change the types of bonds between nearby atoms and, in turn, the mechanical properties of Mg9Si12X structures.

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Effect of element doping on mechanical properties of β″-Mg5Si6 phase in Al–Mg–Si alloy.

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Acknowledgments

The authors gratefully acknowledge the financial support of this study from the Fundamental Research Funds for the Central Universities (FRF-GF-20-25B). We sincerely thank Dr. Bao Chen for her valuable comments on the writing language.

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  1. National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing, 102206, China

    Ni Lu, Jin Wang & Chuan-Hui Zhang

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  1. Ni Lu
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Lu, N., Wang, J. & Zhang, CH. First-principles study of the structural and mechanical properties of substitution-doped Mg5Si6. Journal of Materials Research 37, 2996–3008 (2022). https://doi.org/10.1557/s43578-022-00703-1

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