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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References
Caron P, Khan T. Evolution of Ni-based superalloys for single crystal gas turbine blade applications. Aerospace Sci Tech, 1999, 3: 513–523
Koizumi Y, Zhang J X, Kobayashi T, et al. Development of next generation Ni-base single crystal superalloys containing ruthenium. J Jpn Inst Met, 2003, 67: 468–471
Shibuya S, Kaneno Y, Tsuda H, et al. Microstructural evolution of dual multi-phase intermetallic alloys composed of geometrically close packed Ni3X (X: Al and V) type structures. Intermetallics, 2007, 15: 338–348
Lu B K, Wang C Y, Du Z H. Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study. Chin Phys B, 2018, 27: 532–540
Hashizume R, Yoshinari A, Kiyono T, et al. Development of novel Ni-based single crystal superalloys for power-generation gas turbines. Mater at High Temp, 2007, 24: 163–172
Wu Q, Li S. Alloying element additions to Ni3Al: Site preferences and effects on elastic properties from first-principles calculations. Comput Mater Sci, 2012, 53: 436–443
Wang S Y, Wang C Y, Sun J H, et al. Energetics and electronic structure of Re and Ta in the γ′ phase of Ni-based superalloys. Phys Rev B, 2001, 65: 035101
Huang M, Zhu J. An overview of rhenium effect in single-crystal superalloys. Rare Met, 2016, 35: 127–139
Jiang C. Site preference of transition-metal elements in B2 NiAl: A comprehensive study. Acta Mater, 2007, 55: 4799–4806
Zhao W, Sun Z, Gong S. Synergistic effect of co-alloying elements on site preferences and elastic properties of Ni3Al: A first-principles study. Intermetallics, 2015, 65: 75–80
Rawlings R D, Staton-Bevan A E. The alloying behaviour and mechanical properties of polycrystalline Ni3Al (γ′ phase) with ternary additions. J Mater Sci, 1975, 10: 505–514
Chiba A, Hanada S, Watanabe S. Effect of γ and γ′ former doping on ductility of Ni3Al. Scripta Metall Mater, 1991, 25: 303–307
Chiba A, Hanada S, Watanabe S. Ductilization of Ni3 by micro-alloying with Ag. Scripta Metall Mater, 1992, 26: 1031–1036
Lu Y, Chen W, Eadie R. Evaluation of high temperature corrosion resistance of a Ni3Al (Mo) alloy. Intermetallics, 2004, 12: 1299–1304
Sato A, Harada H, Yeh A C, et al. A 5th generation SC superalloy with balanced high temperature properties and processability. In: Proceedings of the 11th International Symposium on Superalloys. Pennsylvania, 2008. 131–138
Gleeson B, Wang W, Hayashi S, et al. Effects of platinum on the interdiffusion and oxidation behavior of Ni-Al-based alloys. Mater Sci Forum, 2004, 461–464: 213–222
Ge B H, Luo Y S, Li J R, et al. Distribution of rhenium in a single crystal nickel-based superalloy. Scripta Mater, 2010, 63: 969–972
Huang M, Cheng Z, Xiong J, et al. Coupling between Re segregation and γ/γ′ interfacial dislocations during high-temperature, low-stress creep of a nickel-based single-crystal superalloy. Acta Mater, 2014, 76: 294–305
Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77: 3865–3868
Huang Y, Mao Z, Noebe R D, et al. The effects of refractory elements on Ni-excesses and Ni-depletions at γ(f.c.c.)/γ′(L12) interfaces in model Ni-based superalloys: Atom-probe tomographic experiments and first-principles calculations. Acta Mater, 2016, 121: 288–298
Mottura A, Warnken N, Miller M K, et al. Atom probe tomography analysis of the distribution of rhenium in nickel alloys. Acta Mater, 2010, 58: 931–942
Liu S, Wen M, Li Z, et al. Partitioning and diffusion of transition metal solutes in ternary model Ni-based single crystal superalloys. Mater Des, 2017, 130: 157–165
Tan X P, Mangelinck D, Perrin-Pellegrino C, et al. Atom probe tomography of secondary γ′ precipitation in a single crystal Ni-based superalloy after isothermal aging at 1100°C. J Alloys Compd, 2014, 611: 389–394
Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B, 1996, 54: 11169–11186
Blöchl P E. Projector augmented-wave method. Phys Rev B, 1994, 50: 17953–17979
Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 1999, 59: 1758–1775
Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations. Phys Rev B, 1976, 13: 5188–5192
Ruban A V, Skriver H L. Calculated site substitution in ternary γ′-Ni3Al: Temperature and composition effects. Phys Rev B, 1997, 55: 856–874
Zhou Y, Mao Z, Booth-Morrison C, et al. The partitioning and site preference of rhenium or ruthenium in model nickel-based superalloys: An atom-probe tomographic and first-principles study. Appl Phys Lett, 2008, 93: 171905
Yu X X, Wang C Y, Zhang X N, et al. Synergistic effect of rhenium and ruthenium in nickel-based single-crystal superalloys. J Alloys Compd, 2014, 582: 299–304
Liu S H, Liu C P, Liu W Q, et al. Investigation of the elemental partitioning behaviour and site preference in ternary model nickelbased superalloys by atom probe tomography and first-principles calculations. Philos Mag, 2016, 96: 2204–2218
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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