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

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

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

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
Volume52
Issue number3
DOIs
Publication statusPublished - Feb 9 2004

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Dislocations (crystals)
Eutectics
Fracture energy
Tin
Composite materials
Electronic structure
Adhesion
Crystals
Geometry

Keywords

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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Science(all)
  • Metals and Alloys

Cite this

Ab-initio study of interfacial strength and misfit dislocations in eutectic composites : NiAl/Mo. / Medvedeva, N. I.; Gornostyrev, Yu N.; Kontsevoi, O. Yu; Freeman, Arthur J.

In: Acta Materialia, Vol. 52, No. 3, 09.02.2004, p. 675-682.

Research output: Contribution to journalArticle

Medvedeva, N. I. ; Gornostyrev, Yu N. ; Kontsevoi, O. Yu ; Freeman, Arthur J. / Ab-initio study of interfacial strength and misfit dislocations in eutectic composites : NiAl/Mo. In: Acta Materialia. 2004 ; Vol. 52, No. 3. pp. 675-682.
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