Ordering effects in the Re-W and Re-Ta sigma phases

C. Berne, M. Sluiter, Yoshiyuki Kawazoe, A. Pasturel

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

The site occupancy in the Re-W and Re-Ta sigma phases is studied using a first-principles statistical thermodynamics approach. The factors which govern the stability of the sigma phase were analysed using selected supercells for total energy calculations. Cluster variation calculations in the tetrahedron approximation were performed to study the effect of composition and of finite temperature on the ordering phenomena in the sigma phase. The difference between the site occupancy of both Re-W and Re-Ta sigma phases is discussed.

Original languageEnglish
Pages (from-to)9433-9443
Number of pages11
JournalJournal of Physics Condensed Matter
Volume13
Issue number42
DOIs
Publication statusPublished - 2001 Oct 22

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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