First-principles calculation of phase equilibria in the aluminum lithium system

M. Sluiter, D. De Fontaine, X. Q. Guo, R. Podloucky, Arthur J Freeman

Research output: Contribution to journalArticle

124 Citations (Scopus)

Abstract

Volume-dependent total energies of Al, Li, and various intermetallic Al-Li compounds have been calculated by the first-principles full-potential linearized augmented-plane-wave (FLAPW) method. These values have been used to calculate Al-Li phase diagrams according to the cluster variation method in the tetrahedron approximation. Methods for performing lattice-parameter optimization and for including relaxation effects are presented. Truly first-principles- based phase diagrams for solid phases computed without any fitting parameters or empirical formulas are shown to exhibit a remarkable agreement with experimental data. Subsequently, some empirical equations for the free energy of the liquid and the vibrational entropy have been added to the first-principles results and striking similarities with experimental phase diagrams were obtained. Special attention has been paid to the metastable Al3Li phase and to the mechanical properties of Al-rich Al-Li alloys. Furthermore, the influence of relaxation and vibrational entropy are discussed.

Original languageEnglish
Pages (from-to)10460-10476
Number of pages17
JournalPhysical Review B
Volume42
Issue number16
DOIs
Publication statusPublished - 1990

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Aluminum
Lithium
Phase equilibria
Phase diagrams
lithium
phase diagrams
aluminum
Entropy
entropy
cluster variation method
Metastable phases
tetrahedrons
Free energy
Lattice constants
Intermetallics
intermetallics
solid phases
lattice parameters
plane waves
free energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

First-principles calculation of phase equilibria in the aluminum lithium system. / Sluiter, M.; De Fontaine, D.; Guo, X. Q.; Podloucky, R.; Freeman, Arthur J.

In: Physical Review B, Vol. 42, No. 16, 1990, p. 10460-10476.

Research output: Contribution to journalArticle

Sluiter, M. ; De Fontaine, D. ; Guo, X. Q. ; Podloucky, R. ; Freeman, Arthur J. / First-principles calculation of phase equilibria in the aluminum lithium system. In: Physical Review B. 1990 ; Vol. 42, No. 16. pp. 10460-10476.
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