Effect of antiphase boundaries on the electronic structure and bonding character of intermetallic systems: NiAl

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Abstract

The possible origin of the high degree of brittleness, i.e., low ductility, of the NiAl-based alloys in the B2 structure is investigated by all-electron self-consistent total-energy linear-muffin-tin-orbital calculations. Using a supercell approach (with up to 20 atoms/unit cell), the energetics of the two simplest antiphase boundaries (APBs) for NiAl in the B2 structurenamely the 1/2111 on {110} and 1/2111 on {112}are calculated assuming no relaxation at the interface. We find APB energies of the order of 800 mJ/m2 for both cases. Since the calculated APB energies are very high, 111 slip is unlikely to occuras suggested experimentally and by some phenomenological theories. By substituting Ni or Al with V, Cr, or Mn at the APB interfacial planes, remarkably decreased APB energies are obtained. These theoretical results on simplified model systems may suggest a way to decrease the APB energy in order to eliminate one of the possible reasons for the brittleness at ambient temperatures.

Original languageEnglish
Pages (from-to)6446-6458
Number of pages13
JournalPhysical Review B
Volume43
Issue number8
DOIs
Publication statusPublished - 1991

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antiphase boundaries
Brittleness
Intermetallics
Electronic structure
intermetallics
electronic structure
Orbital calculations
Tin
Ductility
brittleness
Atoms
Electrons
energy
ductility
Temperature
ambient temperature
tin
slip
orbitals
cells

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Effect of antiphase boundaries on the electronic structure and bonding character of intermetallic systems : NiAl. / Hong, T.; Freeman, Arthur J.

In: Physical Review B, Vol. 43, No. 8, 1991, p. 6446-6458.

Research output: Contribution to journalArticle

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