First principles calculation of the elastic constants of intermetallic compounds. Metastable Al3Li

X. Q. Guo, Arthur J Freeman, A. J. Freeman

Research output: Contribution to journalArticle

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Abstract

We report first principles local density calculations for the metastable Al3Li intermetallic compound with cubic L12 crystal structure using the full-potential linearized augmented plane wave method. From the second derivative of the total energy as a function of volume, and generated tetragonal and trigonal lattice distortions, the elastic constants C11, C12, and C44 were derived yielding C11 = 158 GPa, C12 = 29.4 GPa, and C44 = 57.7 GPa. Because of the very high Young's modulus (E = 141 GPa) compared, for example, to pure Al (E = 66 GPa), it is suggested that Al3Li plays an important role in strengthening the Al-Li alloys. The calculated Young's modulus appears in good agreement with experimental estimates when the experimental values are extrapolated to 0 K. Although the Young's modulus of Al3Li is increased in comparison to Al, the calculated bulk modulus is decreased to a value of 72 GPa as compared to pure Al (82 GPa), in agreement with experiment. As a result, the Poisson ratio is reduced to σ = 0.173 as compared to the value 1/3 for an isotropic medium. Because of this and the high Young's modulus, the calculated Debye temperature ΘD at 0 K amounts to 672 K, which is substantially larger than ΘD for Al, which is about 400 K.

Original languageEnglish
Pages (from-to)324-329
Number of pages6
JournalJournal of Materials Research
Volume6
Issue number2
Publication statusPublished - Feb 1991

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Elastic constants
Intermetallics
intermetallics
modulus of elasticity
elastic properties
Elastic moduli
isotropic media
Poisson ratio
Debye temperature
bulk modulus
Strengthening (metal)
plane waves
specific heat
Crystal structure
crystal structure
Derivatives
estimates
Experiments
energy

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

First principles calculation of the elastic constants of intermetallic compounds. Metastable Al3Li. / Guo, X. Q.; Freeman, Arthur J; Freeman, A. J.

In: Journal of Materials Research, Vol. 6, No. 2, 02.1991, p. 324-329.

Research output: Contribution to journalArticle

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