Abstract
The effects of substitution of Au for Cu on the elastic, thermodynamic, and electronic properties of hexagonal η-Cu6Sn5 intermetallic compound (IMC) are investigated by first-principles calculations. The results show that Au atoms preferentially occupy Cu4 or Cu3 site to form η-Cu5Au1Sn5 or η-Cu4Au2Sn5 IMC, respectively. Doping Au in η-Cu6Sn5 IMC forms a more stable thermodynamic structure than pure phase. The ductility of η-Cu6Sn5 IMC increases after substitution of Au for Cu. However, doping Au weakens the Young’s modulus, shear modulus, hardness, and Debye temperature of η-Cu6Sn5 IMC. The results for the charge density difference, total density of states, and partial density of states show that doping Au atoms can stabilize the structure of η-Cu6Sn5 IMC.
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This work was supported by the National Natural Science Foundation of China (51572190 & 51805497).
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Lin, X., Zhang, W., Mao, Z. et al. Effect of Au Doping on Elastic, Thermodynamic, and Electronic Properties of η-Cu6Sn5 Intermetallic. J. Electron. Mater. 49, 3031–3038 (2020). https://doi.org/10.1007/s11664-020-07993-3
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DOI: https://doi.org/10.1007/s11664-020-07993-3