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

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

Ruili Liu

International Core Journal of Engineering, (2025), Vol.11, No.3, pp.124-129

Published: February 18, 2025

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

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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.

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

APA Citation: Ruili Liu (2025). First-principles Study of the Effect of Microstructure on the Corrosion Resistance of CoCrNi Medium Entropy Alloys. International Core Journal of Engineering, 11(3), 124-129. https://doi.org/10.6919/ICJE.202503_11(3).0015

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