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First-principles study of tensile and shear strength of Fe-Al and α-AlFeSi intermetallic compound interfaces

First-principles study of tensile and shear strength of Fe-Al and α-AlFeSi intermetallic compound interfaces

Category
Academic article
Abstract
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.
Client
  • Notur/NorStore / NN9158K
  • Research Council of Norway (RCN) / 520460
  • Research Council of Norway (RCN) / 237900
Language
English
Author(s)
  • Muhammad Zeeshan Khalid
  • Jesper Friis
  • Per Harald Ninive
  • Knut Marthinsen
  • Are Strandlie
Affiliation
  • Norwegian University of Science and Technology
  • SINTEF Industry / Materials and Nanotechnology
Year
Published in
Computational Materials Science
ISSN
0927-0256
Publisher
Elsevier
Volume
187:110058
Page(s)
1 - 9