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First-principles study of tensile and shear strength of Fe-Al and α-AlFeSi intermetallic compound interfaces
First-principles virtual tensile and shear strength calculations have been performed on the Fe2Al5// Fe4Al13 and -AlFeSi// Fe4Al13 interfaces. The Fast Inertial Relaxation Engine (FIRE) algorithm is used for optimizing these complex Intermetallic Compound (IMC) interface structures. To characterize the virtual tensile strength, an extended generalized Universal Binding Energy Relation (UBER) was used to fit the energy-displacement data. The virtual tensile strength was evaluated with the Rigid Grain Shift (RGS) methodology without atomic relaxations during tensile displacement and with RGS+relaxation with atomic relaxations. All calculated values for IMC//IMC interfaces in this study are compared with pure Al//Fe and Al//IMCs [1] interfaces to identify the role of IMCs at aluminum-steel joints. ; publishedVersion ; This is an open access article distributed under the terms of the Creative Commons CC-BY license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
First-principles study of tensile and shear strength of Fe-Al and α-AlFeSi intermetallic compound interfaces
First-principles virtual tensile and shear strength calculations have been performed on the Fe2Al5// Fe4Al13 and -AlFeSi// Fe4Al13 interfaces. The Fast Inertial Relaxation Engine (FIRE) algorithm is used for optimizing these complex Intermetallic Compound (IMC) interface structures. To characterize the virtual tensile strength, an extended generalized Universal Binding Energy Relation (UBER) was used to fit the energy-displacement data. The virtual tensile strength was evaluated with the Rigid Grain Shift (RGS) methodology without atomic relaxations during tensile displacement and with RGS+relaxation with atomic relaxations. All calculated values for IMC//IMC interfaces in this study are compared with pure Al//Fe and Al//IMCs [1] interfaces to identify the role of IMCs at aluminum-steel joints. ; publishedVersion ; This is an open access article distributed under the terms of the Creative Commons CC-BY license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
First-principles study of tensile and shear strength of Fe-Al and α-AlFeSi intermetallic compound interfaces
Khalid, Muhammad Zeeshan (author) / Friis, Jesper (author) / Ninive, Per Harald (author) / Marthinsen, Knut (author) / Strandlie, Are (author)
2021-01-01
cristin:1840980
187 ; Computational materials science
Article (Journal)
Electronic Resource
English
DDC:
690
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