Phase stability and site substitution in Nb-Al compounds

M. Sluiter, M. Takahashi, Yoshiyuki Kawazoe

Research output: Contribution to journalConference articlepeer-review


The site preferences of Ta, Mo, and W in A15 Nb3Al, the phase stability of off-stoichiometric A15 Nb3Al, and the atomic order of the Nb2Al D8b (σ) phase are investigated by performing electronic structure calculations based on the local density approximation. Mo, W, and Ta are found to have a preference for the Nb sublattice. Ta has the strongest site preference. It was shown that some recently proposed ground states for off-stoichiometric A15 phases are unlikely to occur in the Nb-Al system. Moreover, it was shown that the atomic order in the D8b Nb2Al phase contributes significantly to its stability.

Original languageEnglish
Pages (from-to)1111-1116
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Issue number2
Publication statusPublished - 1995 Jan 1
EventProceedings of the 1994 MRS Fall Meeting - Boston, MA, USA
Duration: 1994 Nov 281994 Nov 30

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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