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First-principles study on the effects of selected alloying elements on the generalized stacking fault energies of nickel

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Abstract

Using first-principles calculations, the effects of selected alloying elements (e.g., Cr, Ti, Mn, Co, V, and Fe) on the generalized stacking fault energies, ductility, and twinning in pure nickel (Ni) are investigated. The impact of alloying on alteration in the deformation mode and mechanical properties of pure Ni was elucidated. The results show that Mn, Co, V, and Fe prefer to occupy the Ni sites in (111) planes. However, Cr and Ti are preferentially located inside the Ni grains. Evaluation of the Rice criterion for ductility revealed that the addition of Fe increases the ductility of Ni. Meanwhile, introducing Cr leads to a greater tendency of twinning-induced deformation in Ni. Rest of the alloying elements have a negligible effect on deformation. Furthermore, introducing alloying elements enhances the corrosion resistance of Ni in the following order: Co < Fe < Mn < V < Ti < Cr. The calculation results could provide theoretical guidance on the effect of alloying elements on the physical and chemical properties of Ni.

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Data Availability Statement

The manuscript has associated data in a data repository [Authors’ Comment: The authors confirm that all datas and models included in this study are available within the article.]

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Acknowledgements

This work was financially supported by the Cooperative Projects between Undergraduate Universities in Chongqing and Institutes affiliated with Chinese Academy of Sciences (No. HZ2021014), the Science and Technology Research Program of Chongqing Education Commission of China (KJZDM202001401), and University Innovation Research Group of Shale Gas Optical Fiber Intelligent Sensing Technology (CXQT20027).

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Authors and Affiliations

  1. Key Laboratory of Micro Nano Optoelectronic Devices and Intelligent Perception Systems, School of Electronic Information and Engineering, Yangtze Normal University, Chongqing, 408100, China

    Chunxia Li & Suihu Dang

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  1. Chunxia Li
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  2. Suihu Dang
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Contributions

CL gave structural design, calculation stimulating and results analysis. SD gave model building and stimulating discussions.

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Correspondence to Suihu Dang.

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Li, C., Dang, S. First-principles study on the effects of selected alloying elements on the generalized stacking fault energies of nickel. Eur. Phys. J. B 95, 36 (2022). https://doi.org/10.1140/epjb/s10051-022-00289-x

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