https://doi.org/10.1140/epjb/s10051-022-00289-x
Reply to Comment - Computational Methods
First-principles study on the effects of selected alloying elements on the generalized stacking fault energies of nickel
Key Laboratory of Micro Nano Optoelectronic Devices and Intelligent Perception Systems, School of Electronic Information and Engineering, Yangtze Normal University, 408100, Chongqing, China
Received:
13
November
2021
Accepted:
22
January
2022
Published online:
25
February
2022
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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022
