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First-principles study of multiple-site substitutions of alloying elements in Ni-based single crystal superalloys

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Abstract

The development of Ni-based single crystal superalloys relies heavily on the composition design with the addition of critical alloying elements, e.g., Re and Ru. Understanding the role of alloying effects require to know the configurations of the alloying element distribution between γ-Ni and γ′-Ni3Al phases and among various non-equivalent sites. This work employed first-principles density functional theory calculations to study the preference of phase and site occupancy of 11 alloying elements including Al and transition metal elements: 3d (Ti, Cr, Co, Ni), 4d (Mo, Ru), and 5d (Hf, Ta, W, Re) in Ni and Ni3Al. We calculated the substitution energies of 1298 triple-site doping configurations including 286 NiNiNi site doping of Ni, 726 AlNiNi site doping, and 286 NiNiNi site doping of Ni3Al with alloying elements Ni, Co, Ru, Cr, Re, Mo, W, Al, Ti, Ta, and Hf. In the dual-site and triple-site doping of Ni and Ni3Al, all studied alloying elements preferred to occupy Ni phase rather than Ni3Al phase. We found that the most stable defect complexes often contained the favorable substitutions of Al, Ti, Ta, and Hf for the Ni sites that stabilized the alloying elements doping at the other one or two nearest neighbor sites. The co-substitutions of various alloying elements at multiple sites are critical to understanding the strengthening mechanism of alloying elements in Ni-based single crystal superalloys.

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Authors and Affiliations

  1. State Key Laboratory of Advanced Special Steel, Shanghai University, Shanghai, 200444, China

    JunXi Sun, Yi Liu & TongYi Zhang

  2. Materials Genome Institute, Shanghai University, Shanghai, 200444, China

    JunXi Sun, Wan Du, Bin Xiao, YuQin Wu, Yi Liu & TongYi Zhang

Authors
  1. JunXi Sun
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  2. Wan Du
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  3. Bin Xiao
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  4. YuQin Wu
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  5. Yi Liu
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  6. TongYi Zhang
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Correspondence to Yi Liu or TongYi Zhang.

Additional information

This work was supported by the Independent Research and Development Project of State Key Laboratory of Advanced Special Steel, the Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University (Grant No. SKLASS 2019-Z024), the Science and Technology Commission of Shanghai Municipality (Grant No. 19DZ2270200), and the National Key Research and Development Program of China (Grant Nos. 2017YFB0701502 and 2017YFB0702901). Computations were carried out using the HPC facilities at Shanghai University, Shanghai Supercomputer Center, and Beijing Super Cloud Computing Center, China.

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Sun, J., Du, W., Xiao, B. et al. First-principles study of multiple-site substitutions of alloying elements in Ni-based single crystal superalloys. Sci. China Technol. Sci. 64, 1276–1284 (2021). https://doi.org/10.1007/s11431-020-1740-5

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  • DOI: https://doi.org/10.1007/s11431-020-1740-5

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