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Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study

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Abstract

In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies (\( \gamma_{\text{SF}} \)), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of \( \gamma_{\text{I1}} \) < \( \gamma_{\text{I2}} \) < \( \gamma_{\text{EF}} \), which is proportional to their corresponding numbers of fault layers. The variation tendencies of \( \gamma_{\text{SF}} \) of the binary Ti–X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP–FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti–Al and Ti–Nb are weaker than those of Ti–Cr and Ti–Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys.

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Acknowledgements

This work was financially supported by National Key Research and Development Program of China (2016YFB0701304 and 2016YFB0701303), National Natural Science Foundation of China (51690163), and Fundamental Research Funds for the Central Universities in China (G2016KY0302). First-principles calculations were carried out on the clusters at the Northwestern Polytechnical University.

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  1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, China

    William Yi Wang, Ying Zhang, Jinshan Li, Chengxiong Zou, Bin Tang, Jun Wang & Hongchao Kou

  2. Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, 110016, China

    Hao Wang & Dongsheng Xu

  3. CAEP Software Center for High Performance Numerical Simulation, Institute of Applied Physics and Computational Mathematics, Beijing, 100088, China

    Deye Lin

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  1. William Yi Wang
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Wang, W.Y., Zhang, Y., Li, J. et al. Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study. J Mater Sci 53, 7493–7505 (2018). https://doi.org/10.1007/s10853-018-2140-8

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