Revealing the Epitaxial Interface between AlFe and AlFe Enabling Atomic Al Interdiffusion.
Fiche publication
Date publication
avril 2023
Journal
ACS applied materials & interfaces
Auteurs
Membres identifiés du Cancéropôle Est :
Pr GAUDRY Emilie
Tous les auteurs :
Chatelier C, Anand K, Gille P, De Weerd MC, Ledieu J, Fournée V, Resta A, Vlad A, Garreau Y, Coati A, Gaudry É
Lien Pubmed
Résumé
Steel is the most commonly manufactured material in the world. Its performances can be improved by hot-dip coating with the low weight aluminum metal. The structure of the Al∥Fe interface, which is known to contain a buffer layer made of complex intermetallic compounds such as AlFe and AlFe, is crucial for the properties. On the basis of surface X-ray diffraction, combined with theoretical calculations, we derive in this work a consistent model at the atomic scale for the complex AlFe(010)∥AlFe(001) interface. The epitaxial relationships are found to be [130]∥[010] and [1 1̅0] ∥[100]. Interfacial and constrained energies, as well as works of adhesion, calculated for several structural models based on density functional theory, identify the lattice mismatch and the interfacial chemical composition as main factors for the stability of the interface. Molecular dynamics simulations suggest a mechanism of Al diffusion to explain the formation of the complex AlFe and AlFe phases at the Al∥Fe interface.
Mots clés
Al13Fe4, Al5Fe2, Al−Fe interface, adhesion, density functional theory, surface X-ray diffraction
Référence
ACS Appl Mater Interfaces. 2023 04 5;: