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Multi-component Alloying Effects on the Stability and Mechanical Properties of Nb and Nb–Si Alloys: A First-Principles Study

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Abstract

Niobium–silicon (Nb–Si)-based superalloys have attracted attention as potential super high-temperatures materials for hot-end components of next-generation high-thrust-to-weight aero-engines due to their high melting points, excellent high-temperature strength, and low densities. The multi-component alloying strategy was often adopted but required expensive experiments, and previous calculations mainly studied the single-component alloying effects for efficiency. This work focused on the multi-component alloying effects on the stability and mechanical properties of Nb and Nb–Si alloys. The first-principles density functional calculations were performed to study the preference of phase and site occupations of 14 alloying elements, including main group elements: B, Al, Si, and transition metal elements: 3d (Ti, V, Cr, Fe, Co, Ni), 4d (Y, Zr, Nb, Mo), and 5d (Hf) in Nb and α-Nb5Si3, respectively. The 3059 multi-component configurations up to quaternary systems, including 315 Nb and 2744 α-Nb5Si3 models, respectively, were studied considering both single-site and double-site substitutions. The single-site substitution energy calculations indicate that Si, Al, Ni, Mo, and Co were single-site Nb phase stabilizers while Ti, Zr, B, and Hf alone stabilized α-Nb5Si3 phase. The synergetic effects of the double-site substitution elements caused Ti, Fe, Zr, Hf, and V becoming the additional Nb phase stabilizers as well as V as α-Nb5Si3 phase stabilizer. Moreover, we calculated the elastic constants and mechanical properties of the 33 most stable Nb alloys. The comprehensive evaluation on the stability and mechanical properties indicated that the overall performance decreased in the order of Mo, Si, Co, and Ni as the leading substitution elements in the 2nd nearest neighbor substitution pairs. The medium-strength and high-plasticity systems had the best overall mechanical performance with SiFe, SiMo, SiCr, AlFe, and NbSi substitutions. Finally, we proposed a “Stability–Plasticity–Strength” (SPS) strategy for computational alloy design of multi-component Nb–Si alloys.

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Acknowledgments

This work was supported by the National Key Research and Development Program of China (Nos. 2017YFB0702901 and 2017YFB0701502), the Key Research Project of Zhejiang Laboratory (No. 2021PE0AC02), and Shanghai Technical Service Center for Advanced Ceramics Structure Design and Precision Manufacturing (No. 20DZ2294000). The authors acknowledge the Beijing Super Cloud Computing Center, Hefei Advanced Computing Center, and Shanghai University for providing HPC resources.

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Authors and Affiliations

  1. Department of Physics, Shanghai University, Shanghai, 200444, P.R. China

    Yuchao Tang, Fu Liu & Jing Guo

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

    Bin Xiao, Jianhui Chen, Wan Du, Yanjie Liu & Yi Liu

  3. Zhejiang Laboratory, Hangzhou, 311100, P.R. China

    Yi Liu

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Tang, Y., Xiao, B., Chen, J. et al. Multi-component Alloying Effects on the Stability and Mechanical Properties of Nb and Nb–Si Alloys: A First-Principles Study. Metall Mater Trans A 54, 450–472 (2023). https://doi.org/10.1007/s11661-022-06868-y

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