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Elucidating the electronic mechanisms behind the opposite roles of Cu and Cr in adhesion mechanism and vacancy formation at the NiF2/Ni interface
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DOI：10.1016/j.commatsci.2026.114761.png)
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Abstract
En 中文
The stability of metal/fluoride interfaces is critical for the corrosion resistance of nickel-based alloys in fluorine-rich environments. However, the electronic mechanisms by which alloying elements modulate interfacial adhesion and defect formation remain unclear. Herein, first-principles calculations are employed to investigate the adhesion and fluorine vacancy formation at the NiF2(100)/Ni(111) interface, with emphasis on the contrasting effects of Cu and Cr. The results show that Cu weakens adhesion and reduces the vacancy formation energy, whereas Cr enhances adhesion and suppresses vacancy generation. The disparity cannot be explained by conventional elastic effects. Instead, it arises from their distinct electronic interactions with fluorine. Cr doping induces stronger Cr 3d-F 2p hybridization and significant charge transfer, forming a robust bonding network that thermodynamically stabilizes the interface against vacancy formation. In contrast, Cu exhibits weaker hybridization and more pronounced antibonding states. The resulting charge redistribution after vacancy formation is highly localized, indicating a less stable bonding network and reduction in vacancy formation energy. These findings demonstrate that bonding characteristics, charge transfer, and vacancy-induced charge redistribution collectively govern the opposite alloying effects at the interface.
Keywords:
Cu
Cr
interfacial adhesion
fluorine vacancy
electronic mechanisms
Journal
IF:
3.3
Papers:
1.3W
Citations:
3.6W
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