Extended Wagner-type models and their application to the prediction of the transition from internal to external oxidation

Huin, Didier; Leblond, Jean-Baptiste; Darghoum, Ikram; Bergheau, Jean‐Michel; Bertrand, Florence

doi:10.1016/j.commatsci.2022.111334

Cited by 4 publications

(1 citation statement)

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“…Wagner’s theory is generally efficient in explaining internal oxidation mathematically for binary alloys [ 22 , 23 ]. In recent years, attempts have been made to extend Wagner’s internal-oxidation model for the external oxidation [ 24 ], but the efforts are very limited to the phenomenon of diffusion and reaction. In computational material space, the oxidation modeling of alloys is traditionally performed by using thermodynamic analysis, first-principles energetic calculations, atomistic modeling [ 25 , 26 ], and continuum-level modeling.…”

Section: Introductionmentioning

confidence: 99%

Modeling Oxidation of AlCoCrFeNi High-Entropy Alloy Using Stochastic Cellular Automata

Roy

Ray

Balasubramanian

2022

Entropy

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Together with the thermodynamics and kinetics, the complex microstructure of high-entropy alloys (HEAs) exerts a significant influence on the associated oxidation mechanisms in these concentrated solid solutions. To describe the surface oxidation in AlCoCrFeNi HEA, we employed a stochastic cellular automata model that replicates the mesoscale structures that form. The model benefits from diffusion coefficients of the principal elements through the native oxides predicted by using molecular simulations. Through our examination of the oxidation behavior as a function of the alloy composition, we corroborated that the oxide scale growth is a function of the complex chemistry and resultant microstructures. The effect of heat treatment on these alloys is also simulated by using reconstructed experimental micrographs. When they are in a single-crystal structure, no segregation is noted for α-Al2O3 and Cr2O3, which are the primary scale-forming oxides. However, a coexistent separation between Al2O3 and Cr2O3 oxide scales with the Al-Ni- and Cr-Fe-rich regions is predicted when phase-separated microstructures are incorporated into the model.

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