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Adhesion strength, stability and electronic properties of α-Mg/Mg2Pb interface from first-principles calculation

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Abstract

In this work, first-principles calculations were used to explore the work of adhesion, interfacial energies and electronic structures of Mg(0001)/Mg2Pb(110) and Mg(0001)/Mg2Pb(111) interfaces. Three types of Mg(0001)/Mg2Pb(110) semi-coherent interface (top (OT), bridge (MT) and hollow (HCP)) and two types of Mg(0001)/Mg2Pb(111) incoherent interface (top (OT) + bridge site ( MT) and hollow (HCP) + bridge (MT)) were considered here. The calculated works of adhesion and interfacial energies showed that the HCP-configuration Mg(0001)/Mg2Pb(110) interface has the smallest interfacial energy (0.92 J/m2), the largest adhesive work (0.65 J/m2) and the most thermodynamical stability. The thermodynamical stability of the HCP-configuration Mg(0001)/Mg2Pb(110) interface is due to Mg–Mg and Mg–Pb chemical bonds formed between Mg and Pb atoms.

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

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Acknowledgments

This work was supported by the Reserve Talents Training Project of Yunnan Province under Grant no.2015HB019, the Yunnan Ten Thousand Talents Plan Young & Elite Talents Project under Grant no. YNWR-QNBJ-2018-044 and the National Natural Science Foundation of China under Grant no. 51761023.

Yuan Sun and Longke Bao have a common contribution.

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  1. These authors contributed equally to this work.

Authors and Affiliations

  1. School of Material Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, People’s Republic of China

    Yuan Sun, Longke Bao, Zhuangzhuang Kong & Yonghua Duan

  2. School of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen, 518055, People’s Republic of China

    Longke Bao

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  1. Yuan Sun
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  2. Longke Bao
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Correspondence to Yonghua Duan.

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Sun, Y., Bao, L., Kong, Z. et al. Adhesion strength, stability and electronic properties of α-Mg/Mg2Pb interface from first-principles calculation. Journal of Materials Research 37, 1859–1867 (2022). https://doi.org/10.1557/s43578-022-00593-3

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