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Phase stability, brittle-ductile transition, and electronic structures of the TiAl alloying with Fe, Ru, Ge, and Sn: a first-principle investigation

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Abstract

Phase stability, brittle-ductile transition, and electronic structures of M (M = Fe, Ru, Ge, and Sn) and content change of L10-TiAl (γ-TiAl) and B2-TiAl (β-TiAl) have been investigated using first-principle methods. It is found that M metal atoms preferentially occupy the Al (2e) sites in L10-TiAl and B2-TiAl. According to Pugh’s ratio and Poisson’s ratio, the brittle-ductile transition is predicted for L10-TiAl and B2-TiAl with Fe, Ru, Ge, and Sn. It is found that the brittle-ductile transition from brittle regions to ductile regions with the transition metal elements Fe and Ru in L10-TiAl and B2-TiAl at the low concentration is approximately from 0 to 6.25 at.%. However, the brittle-ductile transition of Ge and Sn at the high concentration approximates from 6.25 to 12.5 at.% in L10-TiAl, comparing with B2-TiAl which approximates from 12.5 to 18.75 at.%. Electronic structure analysis shows that the improvement of brittleness can be attributed to two factors, including different hybridizations of Al-2p (Ti-3d) orbits with Fe-3d (Ge-4p) and Ru-4d (Sn-5p) orbits and different bandwidths of pseudo-gap. Furthermore, the L10-TiAl and B2-TiAl at low concentration of Fe and Ru can increase the value of ELF, where Ge and Sn atoms become bigger at a high concentration in L10-TiAl and B2-TiAl. At last, elastic constant (Cij), bulk modulus (B), shear modulus (G), and Young’s modulus (E) of L10 and B2-TiAl with content change are systematically given.

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Funding

This project is supported by the National Natural Science Foundation of China (Grant No. 51805316), China Postdoctoral Science Foundation (No.2019M651491), Shanghai Science and Technology Committee Innovation Grant (17JC1400600 17JC1400601, 19511106400 and 19511106402), Karamay Science and Technology Major Project (2018ZD002B), and Aid for Xinjiang Science and Technology Project (2019E0235).

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Authors and Affiliations

  1. School of Materials Engineering, Shanghai University of Engineering Science, Shanghai, People’s Republic of China

    Z. K. Yin, J. S. Chen, P. L. Zhang & Z. S. Yu

  2. Shanghai Collaborative Innovation Center of Laser Advanced Manufacturing Technology, Shanghai, People’s Republic of China

    Z. K. Yin, J. S. Chen, P. L. Zhang & Z. S. Yu

  3. School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai, People’s Republic of China

    J. S. Chen, Y. Chun & H. Lu

  4. AECC Commercial Aircraft Engine Manufacturing CO., LTD, Shanghai, 200241, People’s Republic of China

    Y. Z. Zhang

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  1. Z. K. Yin
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  2. J. S. Chen
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  3. P. L. Zhang
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  4. Z. S. Yu
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  5. Y. Z. Zhang
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  6. Y. Chun
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  7. H. Lu
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Correspondence to J. S. Chen or Y. Z. Zhang.

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Yin, Z.K., Chen, J.S., Zhang, P.L. et al. Phase stability, brittle-ductile transition, and electronic structures of the TiAl alloying with Fe, Ru, Ge, and Sn: a first-principle investigation. J Mol Model 26, 320 (2020). https://doi.org/10.1007/s00894-020-04579-y

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  • DOI: https://doi.org/10.1007/s00894-020-04579-y

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