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First-principle investigation of the structural stability and electronic property of precipitates on the Cu-rich side of Cu-Ni-Si alloys

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Abstract

The energetic and electronic structures of precipitates on the Cu-rich side of Cu-Ni-Si alloys were investigated by using the first-principle calculations based on plane-wave pseudopotential method. The negative formation heats and the cohesive energies of these precipitates were estimated with electronic structure calculations, and their structural stability was also analyzed. The results show that δ-Ni2Si, γ-Ni5Si2 and β-Ni3Si precipitates all have great alloying ability and structural stability, which, after comparing their density of states (DOS), is found attributed to the pseudogap effect near the Fermi level (E F) and strong hybridization between the Ni-3d and Si-3p states. Compared with the other two precipitates, the δ-Ni2Si precipitate has the greatest structural stability, which is resulted from its lower DOS at E F and the main bonding peaks slightly moving to the low energy region.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai, 200240, China

    Yong-qiang Long  (龙永强)

  2. School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang, 471003, Henan, China

    Yong-qiang Long  (龙永强), Yong Liu  (刘 勇), Shu-guo Jia  (贾淑果) & Bao-hong Tian  (田宝红)

  3. College of Mechanical Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China

    Ping Liu  (刘 平)

Authors
  1. Yong-qiang Long  (龙永强)
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  2. Ping Liu  (刘 平)
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  5. Bao-hong Tian  (田宝红)
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Correspondence to Yong-qiang Long  (龙永强).

Additional information

Foundation item: the National Natural Science Foundation of China (No. 50571035), and the National High Technology Research and Development Project (863) of China (No. 2006AA032528)

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Long, Yq., Liu, P., Liu, Y. et al. First-principle investigation of the structural stability and electronic property of precipitates on the Cu-rich side of Cu-Ni-Si alloys. J. Shanghai Jiaotong Univ. (Sci.) 16, 266–271 (2011). https://doi.org/10.1007/s12204-011-1141-4

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  • DOI: https://doi.org/10.1007/s12204-011-1141-4

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