First-principles Study of the Effect of Microstructure on the Corrosion Resistance of CoCrNi Medium Entropy Alloys

Ruili Liu

doi:10.6919/ICJE.202503_11(3).0015

Authors

Ruili Liu

DOI:

https://doi.org/10.6919/ICJE.202503_11(3).0015

Keywords:

First-principle; Medium-entropy Alloys; Passivation Films; Ordered Structures.

Abstract

This paper investigates the effects of ordered and disordered structures on the corrosion resistance of CoCrNi medium-entropy alloys based on first-principle calculations. The adsorption energy results show that O atoms are more favorable to stabilize the FCC sites in the ordered L₁₀ structure, indicating that the ordered structure is easier to form a passivation film. O atoms were found to be favored to stabilize at the adsorption sites with more Cr atoms on the surface of both structures CoCrNi(111). In addition, CoCrNi(111)/Cr₂O₃(0001) interfacial binding energy calculations showed a stronger interaction between the ordered L₁₀ structure and the metal oxide film. The above results indicate that different alloy structures affect the corrosion resistance of CoCrNi medium-entropy alloys, and the ordered structure has stronger corrosion resistance. The results of this paper can provide theoretical references for the design of corrosion-resistant alloys.

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