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First-Principles Study of Substitution of Cu and Au for Ni in Ni3Sn2

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Abstract

The effects of substitution of Cu and Au for Ni on the mechanical, thermodynamic and electronic properties of two different Ni3Sn2 structures are investigated by first-principles calculations. Cu atom at Ni2 site and Au atom at Ni1 site of the η phase lead to the thermodynamic stable structure. For the λ phase, Au atom can only replace the Ni1 site. Substitution causes the decrease of the polycrystalline elastic modulus and the Debye temperature. The degree of anisotropy along Z axis decreases dramatically for η phase, but it increases along Y axis for λ phase after substitution. The Ni3Sn2-based intermetallics are all ductile; the η phase is more ductile than the λ phase. The electronic density of states manifest an energy gap appearing in η phase and the effective mass of the η phase is lower than λ phase.

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Authors and Affiliations

  1. 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

    Yali Tian & Ping Wu

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

    Yali Tian

  3. School of Mechanical Engineering, Xi’an University of Science and Technology, Xi’an, 710054, People’s Republic of China

    Zhengxiong Lu

Authors
  1. Yali Tian
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  2. Ping Wu
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  3. Zhengxiong Lu
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Correspondence to Ping Wu.

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Tian, Y., Wu, P. & Lu, Z. First-Principles Study of Substitution of Cu and Au for Ni in Ni3Sn2 . J. Electron. Mater. 46, 616–626 (2017). https://doi.org/10.1007/s11664-016-4961-z

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  • DOI: https://doi.org/10.1007/s11664-016-4961-z

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