Cohesive, electronic, and structural properties of Al3Li

An important metastable phase

X. Q. Guo, R. Podloucky, Jian Hua Xu, Arthur J Freeman

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

The cohesive and electronic properties and the structural stability of Al3Li in its fcc-based L12 and bcc-based D03 structures are investigated with use of the first-principles all-electron full-potential linear augmented-plane-wave (FLAPW) method. Particular care was taken to ensure convergence of the total energy as a function of the inherent numerical parameters in order to obtain high precision. To further understand the calculated stability, the electronic structure of some superstructures (notably Al7Li and Al5Li3) was also determined. The equilibrium properties of the metastable L12 structure are in good agreement with experiment. A simple picture emerged which emphasizes the importance of the anisotropic bonding between the Al atoms with the Li basically donating its valence electron to strengthen the Al bonds. The bulk moduli were found to decrease with increasing Li content; by contrast, the calculated Youngs modulus of the L12 phase is high (1.20 Mbar) compared to the bulk modulus (0.72 Mbar). Both results are in keeping with the picture of anisotropic Al-Al bonding.

Original languageEnglish
Pages (from-to)12432-12440
Number of pages9
JournalPhysical Review B
Volume41
Issue number18
DOIs
Publication statusPublished - 1990

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Metastable phases
bulk modulus
Electronic properties
Structural properties
Elastic moduli
structural stability
electronics
modulus of elasticity
plane waves
electrons
Electrons
electronic structure
valence
Electronic structure
atoms
Atoms
energy
Experiments

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Cohesive, electronic, and structural properties of Al3Li : An important metastable phase. / Guo, X. Q.; Podloucky, R.; Xu, Jian Hua; Freeman, Arthur J.

In: Physical Review B, Vol. 41, No. 18, 1990, p. 12432-12440.

Research output: Contribution to journalArticle

Guo, X. Q. ; Podloucky, R. ; Xu, Jian Hua ; Freeman, Arthur J. / Cohesive, electronic, and structural properties of Al3Li : An important metastable phase. In: Physical Review B. 1990 ; Vol. 41, No. 18. pp. 12432-12440.
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