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A First-principles Study on the Adhesion Strength, Interfacial Stability, and Electronic Properties of Mg/Mg2Y Interface

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Acta Metallurgica Sinica (English Letters) Aims and scope

Abstract

The interfacial microstructures and configurations directly affect the comprehensive properties of the composites, but their interfacial adhesion mechanism is complicated to expound by experimental methods. In this work, based on the stacking sequence of the Mg/Mg2Y interface models, nine different Mg/Mg2Y interface configurations with top site, bridge site, and hollow site (HCP) under Mg1, Mg2, and Y terminations were successfully constructed and systematically explored by first-principles calculations. The results showed that the Mg2Y(0001) surface with Y termination is the most stable when the yttrium chemical potential (\(\Delta {\mu }_{\mathrm{Y}}\)) is less than − 1.09 eV; otherwise, Mg2Y(0001) surface with Mg1 termination is the most stable. The seven-layer Mg(0001) and eleven-layer Mg2Y(0001) slabs are employed to reflect the bulk-like interior properties. Additionally, the Mg(0001)/Mg2Y(0001) with the Y-HCP stacking has the largest interface thermodynamic stability with the value of 2.383 J/m2 in all interface configurations owing to its largest work of adhesion. In addition, the interfacial energy of Y-HCP stacking is significantly smaller than those of Mg1-HCP when \(\Delta {\mu }_{\mathrm{Y}}\) is approximately less than − 0.55 eV, showing that it is more stable. The thermodynamic stability of Mg/Mg2Y with Y-HCP is due to Mg-Y chemical bonds formed between Mg and Y atoms. Lastly, the Mg/Mg2Y interfaces are strong interfaces based on the Griffith fracture theory.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (No. 52225101), the Central Universities of China (2021CDJQY-040), the Guangdong Major Project of Basic and Applied Basic Research (2020B0301030006), the Independent Research Project of State Key Laboratory of Mechanical Transmissions (SKLMT-ZZKT-2022Z01, SKLMT-ZZKT-2022M12), and the Chongqing Special Project of Science and Technology Innovation of China (cstc2021yszx-jcyj0007). The authors thank the Joint Lab for Electron Microscopy of Chongqing University and Analytical and Testing Center of Chongqing University.

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Authors and Affiliations

  1. College of Materials Science and Engineering, National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing, 400044, China

    Yunxuan Zhou, Wenjun Tian, Quan Dong, Hailian Wang, Jun Tan, Xianhua Chen & Fusheng Pan

  2. State Key Laboratory of Mechanical Transmission, Chongqing University, Chongqing, 400044, China

    Jun Tan, Xianhua Chen & Fusheng Pan

  3. Institute of New Materials, Guangdong Academy of Sciences, Guangzhou, 510650, China

    Kaihong Zheng

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  1. Yunxuan Zhou
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Zhou, Y., Tian, W., Dong, Q. et al. A First-principles Study on the Adhesion Strength, Interfacial Stability, and Electronic Properties of Mg/Mg2Y Interface. Acta Metall. Sin. (Engl. Lett.) 37, 537–550 (2024). https://doi.org/10.1007/s40195-023-01547-2

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