December 8, 2025CoatingsOpen Access

First-Principles Investigation of Mechanical and Interfacial Properties of Fe–Al Intermetallic Compounds

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Highest elastic modulus of FeAl arises from its B2-ordered structure, enhancing mechanical strength.
Density functional theory illustrates how structural variations affect shear moduli across Fe–Al phases.
Surface energy dynamics indicate Fe2Al5 has the most stable facets, while FeAl interfaces promise stronger bonding.
Findings highlight fundamental mechanisms of mechanical properties, aiding the design of effective Fe–Al coatings.

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Analysis shows Fe–Al intermetallic compounds improve hydrogen embrittlement and oxidation stability, indicating their potential as barrier coatings.

Niu et al. (2025) studied this question.

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Analysis shows Fe–Al intermetallic compounds improve hydrogen embrittlement and oxidation stability, indicating their potential as barrier coatings.