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First-Principles Study on the Structural, Elastic and Thermodynamic Properties of Binary Pd-Sn Compounds

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Abstract

The structural, mechanical, thermodynamic and electronic properties of Pd-Sn compounds including PdSn4, PdSn3, PdSn2, PdSn, Pd2Sn and Pd3Sn have been investigated by first-principles calculation. Results show that all of the Pd-Sn compounds considered here are thermodynamically and mechanically stable, ductile, elastic anisotropic and have low micro-hardness. Among them, Pd2Sn is the most stable phase due to the lowest formation energy; PdSn exhibits the strongest anisotropy of the bulk modulus and shear modulus; Pd3Sn shows the isotropy of bulk modulus according to the percentage bulk modulus calculation. Debye temperature and minimum thermal conductivity have approximately the same variation trend with the percentage of Pd where Pd3Sn (or PdSn4) has the highest (or lowest) Debye temperature and minimum thermal conductivity. The electronic density of states shows a strong hybridization of Pd-d with Sn-p electrons near the Fermi level, which has an important impact on the reliability of crystal. The three-dimensional (3D) charge density difference map shows ionic properties for these compounds, and the ionicity increases with Pd concentration according to the Bader charge analysis.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (51572190), and the super computing resources were supplied by the High Performance Computing Center of Tianjin University, China.

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Authors and Affiliations

  1. Department of Applied Physics, Tianjin University of Commerce, Tianjin, 300134, People’s Republic of China

    Yali Tian & Guangyi Jia

  2. Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin, 300072, People’s Republic of China

    Ping Wu

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Tian, Y., Jia, G. & Wu, P. First-Principles Study on the Structural, Elastic and Thermodynamic Properties of Binary Pd-Sn Compounds. J. Electron. Mater. 52, 1875–1887 (2023). https://doi.org/10.1007/s11664-022-10089-9

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