Cohesive properties, electronic structure, and bonding characteristics of RuAl. A comparison to NiAl

W. Lin, Jian hua Xu, Arthur J Freeman

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Abstract

Recent experiments on promising high-temperature aluminide intermetallic compounds discovered that, in contrast to NiAl, RuAl has critical 〈111〉 slip systems that facilitate ductility under compression at room temperature. In order to understand this different mechanical property from a microscopic point of view, the cohesive and electronic properties of NiAl and RuAl have been studied by means of the first principles local density all-electron self-consistent linearized muffin-tin orbital (LMTO) and full-potential linearized augmented plane wave (FLAPW) methods. The ground state cohesive properties calcualted by the LMTO method (including equilibrium lattice constant, bulk modulus, and formation energy) are found to be in good agreement with experiment. The analysis of the band structure and density of states shows that the transition metal (Ni or Ru) d-Al p hybridization provides the major contribution to the cohesive energy in both compounds. The anti-phase boundary (APB) energy of RuAl associated with the 1/2 〈111〉 {110} superdislocation (580 mJ/m2) is found to be only 65% that of NiAl. Moreover, the charge density near the Fermi energy reveals that (i) the strong Ni d-Al p hybridization at EF for NiAl causes a directional charge distribution along the 〈111〉 direction which may affect its dislocation dissociation; (ii) for RuAl, a mostly Ru-d electron charge distribution shows only d-d bonding along the 〈100〉 direction between Ru atoms.

Original languageEnglish
Pages (from-to)592-604
Number of pages13
JournalJournal of Materials Research
Volume7
Issue number3
Publication statusPublished - Mar 1992

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Tin
Charge distribution
Electronic structure
electronic structure
charge distribution
Electrons
tin
Phase boundaries
Charge density
Fermi level
Electronic properties
equilibrium methods
Band structure
Ground state
Lattice constants
Intermetallics
Transition metals
Ductility
orbitals
antiphase boundaries

ASJC Scopus subject areas

  • Materials Science(all)

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Cohesive properties, electronic structure, and bonding characteristics of RuAl. A comparison to NiAl. / Lin, W.; Xu, Jian hua; Freeman, Arthur J.

In: Journal of Materials Research, Vol. 7, No. 3, 03.1992, p. 592-604.

Research output: Contribution to journalArticle

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