Abstract
The interfacial strengths of a low misfit Fe2Al5//Fe interface structure found at aluminum-steel joints has been studied using density functional theory. An interface between Fe and Fe2Al5 was selected based on a criteria of low lattice misfit and number of atoms. Through virtual tensile testing of bulk Fe2Al5 and the interface structures we show that the energy-displacement curve can be well described by including extra polynomial terms in the Universal Binding Energy Relation (UBER). It is shown that the Fe2Al5//Fe interface has a higher tensile strength than the bulk Fe2Al5 phase. We also find that the shear deformation process potentially can be initiated from an Fe-terminated interface.
Highlights
Owing to the increased interest in light-weight and environmentalfriendly technology, Fe-Al compounds have been gaining increased in dustrial interest due to their light-weight, corrosion resistance and hightemperature resistance behavior [1,2,3]
By using the method proposed by Monkhorst–Pack to characterize energy integration as the first irreducible Brillouin zone [34] mesh size of 9 × 5 × 2 for bulk Fe2Al5 and 9 × 5 × 1 for Fe2Al5//Fe interface structures.Maximum en ergy cutoff value of 450 eV was used for the plane wave expansion in reciprocal space
The interface structure with the lowest lattice misfit and number of atoms was selected for the DFT calculations of this work
Summary
Owing to the increased interest in light-weight and environmentalfriendly technology, Fe-Al compounds have been gaining increased in dustrial interest due to their light-weight, corrosion resistance and hightemperature resistance behavior [1,2,3]. The joining of aluminum and steel by traditional fusion welding techniques has been considered a main challenge due to the significant differences between their physical and chemical properties [4,5]. The intermetallic com pounds (IMCs) which develop at the interface are normally not wanted, but unavoidable when welding aluminum and steel. For any method which requires high temperatures, a brittle layer of different types of Fe-Al IMCs is developed at the joint, making it difficult to obtain the desired joint strength. Solidstate welding techniques can suppress the formation of Fe-Al IMCs at joints due to the low temperature, these methods can still not completely limit the formation of IMCs and can only produce Fe-Al joints with limited strength
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