Effect of stoichiometry on the structural properties and the electronic structure of intermetallics

anti-phase boundary energies in FeAl and NiAl

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14 Citations (Scopus)

Abstract

As a possible means of alleviating the severe brittleness in the B2 compounds FeAl and NiAl, the all-electron self-consistent total energy linear muffin-tin orbital (LMTO) method was employed to investigate the possibility of lowering the 〈111〉 anti-phase boundary (APB) energies by changing compositions in FeAl and NiAl. For APB's created in the regions with excess Fe (or Ni) atoms, APB energies for the model systems, Fe0.6Al0.4 and Ni0.6Al0.4, were found to be one order of magnitude smaller than those for stoichiometric B2 FeAl and NiAl, respectively. Apparently, the activation of 〈111〉 slip became possible in these cases. On the other hand, the APB energies remained at about the same as those in stoichiometric FeAl and NiAl for APB's occurring in regions with equal numbers of Fe (Ni) and Al atoms, implying that the activation of 〈111〉 slip in these regions was not eased.

Original languageEnglish
Pages (from-to)68-79
Number of pages12
JournalJournal of Materials Research
Volume7
Issue number1
Publication statusPublished - Jan 1992

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antiphase boundaries
Phase boundaries
Stoichiometry
Intermetallics
Electronic structure
intermetallics
Structural properties
stoichiometry
electronic structure
Chemical activation
Atoms
Tin
Brittleness
slip
energy
activation
brittleness
Electrons
atoms
tin

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

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title = "Effect of stoichiometry on the structural properties and the electronic structure of intermetallics: anti-phase boundary energies in FeAl and NiAl",
abstract = "As a possible means of alleviating the severe brittleness in the B2 compounds FeAl and NiAl, the all-electron self-consistent total energy linear muffin-tin orbital (LMTO) method was employed to investigate the possibility of lowering the 〈111〉 anti-phase boundary (APB) energies by changing compositions in FeAl and NiAl. For APB's created in the regions with excess Fe (or Ni) atoms, APB energies for the model systems, Fe0.6Al0.4 and Ni0.6Al0.4, were found to be one order of magnitude smaller than those for stoichiometric B2 FeAl and NiAl, respectively. Apparently, the activation of 〈111〉 slip became possible in these cases. On the other hand, the APB energies remained at about the same as those in stoichiometric FeAl and NiAl for APB's occurring in regions with equal numbers of Fe (Ni) and Al atoms, implying that the activation of 〈111〉 slip in these regions was not eased.",
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T1 - Effect of stoichiometry on the structural properties and the electronic structure of intermetallics

T2 - anti-phase boundary energies in FeAl and NiAl

AU - Hong, T.

AU - Freeman, Arthur J

PY - 1992/1

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N2 - As a possible means of alleviating the severe brittleness in the B2 compounds FeAl and NiAl, the all-electron self-consistent total energy linear muffin-tin orbital (LMTO) method was employed to investigate the possibility of lowering the 〈111〉 anti-phase boundary (APB) energies by changing compositions in FeAl and NiAl. For APB's created in the regions with excess Fe (or Ni) atoms, APB energies for the model systems, Fe0.6Al0.4 and Ni0.6Al0.4, were found to be one order of magnitude smaller than those for stoichiometric B2 FeAl and NiAl, respectively. Apparently, the activation of 〈111〉 slip became possible in these cases. On the other hand, the APB energies remained at about the same as those in stoichiometric FeAl and NiAl for APB's occurring in regions with equal numbers of Fe (Ni) and Al atoms, implying that the activation of 〈111〉 slip in these regions was not eased.

AB - As a possible means of alleviating the severe brittleness in the B2 compounds FeAl and NiAl, the all-electron self-consistent total energy linear muffin-tin orbital (LMTO) method was employed to investigate the possibility of lowering the 〈111〉 anti-phase boundary (APB) energies by changing compositions in FeAl and NiAl. For APB's created in the regions with excess Fe (or Ni) atoms, APB energies for the model systems, Fe0.6Al0.4 and Ni0.6Al0.4, were found to be one order of magnitude smaller than those for stoichiometric B2 FeAl and NiAl, respectively. Apparently, the activation of 〈111〉 slip became possible in these cases. On the other hand, the APB energies remained at about the same as those in stoichiometric FeAl and NiAl for APB's occurring in regions with equal numbers of Fe (Ni) and Al atoms, implying that the activation of 〈111〉 slip in these regions was not eased.

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