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

R. Podloucky, A. J. Freeman

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18 Scopus citations


We report first principles local density calculations for the metastable Al3Li intermetallic compound with cubic Ll2crystal 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 C11C12and C44were 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 A1 (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 ΘDat 0 K amounts to 672 K, which is substantially larger than ΘDfor Al, which is about 400 K.

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

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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