期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 192, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2021.110319
关键词
Fe-Al intermetallics; Tensile strength; Mechanical strength; Atomistic simulations; Face-to-face matching; Welding
资金
- Research Council of Norway [237900]
- UNINETT Sigma2 AS (Norwegian Metacenter for High Performance Computing) [NN9466K, NN9158K]
The interfacial strengths of a low misfit Fe2Al5//Fe interface structure found at aluminum-steel joints have been studied, showing that the interface has a higher tensile strength than the bulk Fe2Al5 phase, and shear deformation potentially can be initiated from an Fe-terminated interface.
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.
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