First-principles electronic-structure approach for phase diagrams of binary alloys

R. Podloucky, H. J F Jansen, X. Q. Guo, Arthur J Freeman

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


A combined statistical-mechanical and electronic-structure approach for the first-principles calculation of binary-alloy phase diagrams is presented. The grand partition function, constructed from volume-dependent internal energies obtained from local-density total-energy supercell calculations, permits the determination of the entropy and thus, in principle, all thermodynamic quantities. Illustrative results of first calculations for the Al-Li system show: (i) structural properties versus concentration in very good agreement with experiment and (ii) features on the Al-rich side of the phase diagram of the fcc solid solution which are important for alloy formation.

Original languageEnglish
Pages (from-to)5478-5482
Number of pages5
JournalPhysical Review B
Issue number10
Publication statusPublished - 1988

ASJC Scopus subject areas

  • Condensed Matter Physics

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