Crystal structure, phase stability, and electronic structure of Ti-Al intermetallics: TiAl3

T. Hong, T. J. Watson-Yang, Arthur J Freeman, T. Oguchi, Jian Hua Xu

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Abstract

The structural phase stability and electronic properties of the intermetallic compound TiAl3 are investigated with use of the self-consistent all-electron total-energy linear muffin-tin orbitals band-structure method within the local-density-functional approximation. The calculated equilibrium volumes have a Wigner-Seitz radius of 2.92 a.u. for the D022 and D019 structures, and 2.91 a.u. for the L12 structure, showing the expected consistency in the volume among the different structures. The calculated value also agrees with experiment for the D022 structure to within 2%. The calculated heats of formation are 0.42, 0.37, and 0.28 eV/atom for the D022, L12, and D019 lattices, respectively. The D022 structure is calculated to be the most stable phase, as observed experimentally. The calculated bulk moduli are 1.2, 1.5, and 1.1 Mbar for D022, L12, and D019, respectively. Among the three structures, the density of states at the Fermi energy, N(EF), is lowest in D022 and so is consistent with the inverse relation between N(EF) and stability found for other aluminum intermetallic compounds.

Original languageEnglish
Pages (from-to)12462-12467
Number of pages6
JournalPhysical Review B
Volume41
Issue number18
DOIs
Publication statusPublished - 1990

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Phase stability
Intermetallics
Electronic structure
intermetallics
Aluminum Compounds
Crystal structure
electronic structure
crystal structure
Tin
structural stability
heat of formation
Fermi level
bulk modulus
Electronic properties
Band structure
tin
Elastic moduli
aluminum
Aluminum
orbitals

ASJC Scopus subject areas

  • Condensed Matter Physics

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Crystal structure, phase stability, and electronic structure of Ti-Al intermetallics : TiAl3. / Hong, T.; Watson-Yang, T. J.; Freeman, Arthur J; Oguchi, T.; Xu, Jian Hua.

In: Physical Review B, Vol. 41, No. 18, 1990, p. 12462-12467.

Research output: Contribution to journalArticle

Hong, T. ; Watson-Yang, T. J. ; Freeman, Arthur J ; Oguchi, T. ; Xu, Jian Hua. / Crystal structure, phase stability, and electronic structure of Ti-Al intermetallics : TiAl3. In: Physical Review B. 1990 ; Vol. 41, No. 18. pp. 12462-12467.
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