Ab-initio study of interfacial strength and misfit dislocations in eutectic composites: NiAl/Mo

N. I. Medvedeva, Yu N. Gornostyrev, O. Yu Kontsevoi, A. J. Freeman

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The electronic structure and fracture energy characteristics of the NiAl/ Mo interface have been investigated by the full-potential linear muffin-tin orbital method. We optimized the crystal geometry of the coherent interface and calculated the ideal work of adhesion and interfacial shear energies. For the first time, based on ab-initio calculations, the structure and energy of misfit dislocations were determined within the Peierls-Nabarro model with a generalized restoring force law. The bonding at the coherent interface is found to be close to that of bulk NiAl, but the appearance of the misfit dislocations leads to a drastic weakening of the NiAl/Mo interface.

Original languageEnglish
Pages (from-to)675-682
Number of pages8
JournalActa Materialia
Issue number3
Publication statusPublished - Feb 9 2004



  • Ab-initio electron theory
  • Interface structure
  • Nickel aluminides

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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