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 journalArticle

21 Citations (Scopus)

Abstract

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
Volume37
Issue number10
DOIs
Publication statusPublished - 1988

Fingerprint

Binary alloys
binary alloys
Phase diagrams
Electronic structure
phase diagrams
electronic structure
internal energy
Structural properties
partitions
Solid solutions
solid solutions
Entropy
Thermodynamics
entropy
thermodynamics
Experiments
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

First-principles electronic-structure approach for phase diagrams of binary alloys. / Podloucky, R.; Jansen, H. J F; Guo, X. Q.; Freeman, Arthur J.

In: Physical Review B, Vol. 37, No. 10, 1988, p. 5478-5482.

Research output: Contribution to journalArticle

Podloucky, R. ; Jansen, H. J F ; Guo, X. Q. ; Freeman, Arthur J. / First-principles electronic-structure approach for phase diagrams of binary alloys. In: Physical Review B. 1988 ; Vol. 37, No. 10. pp. 5478-5482.
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