Abstract
First-principles calculations were made to investigate the formation energy and elastic properties of η′-Cu6Sn5-based intermetallic compounds (IMCs) with different amounts of Co substitutional atom concentrations. The possible Co substitutional sites in η′-Cu6Sn5 structures are examined. The formation energy of substitutional Co in η′-Cu6Sn5 is reduced with increasing Co concentration. The effect of Co on the elastic modulus and ductility of η′-Cu6Sn5 dramatically increased the elastic properties of Cu-Sn IMCs in the range 0–27.27 at.%. Cu4Co2Sn5 has the highest Young’s modulus, bulk modulus and shear modulus with a maximum Poisson’s ratio of 0.32 with 18.18 at.% Co concentration. Ductility for these compounds is further analyzed by calculating the ratio of B/G and Cauchy’s stress (C 12 − C 44) and the results indicate that η′-Cu6Sn5 with Co substitutions should have a better ductility than the pure η′-Cu6Sn5 structure. The electronic structures of Co-substituted η′-Cu6Sn5 are analyzed and the increasing hybridization between Co-d and Sn-p accounts for the improved phase stability and elastic modulus of η′-Cu6Sn5 with Co addition up to 18.18 at.%.
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Acknowledgements
This work was supported by the Basic Research Foundation of Beijing Institute of Technology (Grant No. 20130942009) and the National Science and Technology Major Project (2011ZX02607).
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Zhang, X., Zhao, X., Zheng, B. et al. First-Principles Study of Thermodynamical and Elastic Properties of η′-(Cu,Co)6Sn5 Ternary Alloys. J. Electron. Mater. 45, 4919–4927 (2016). https://doi.org/10.1007/s11664-016-4654-7
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DOI: https://doi.org/10.1007/s11664-016-4654-7