Formation energies of θ-Al2Cu phase and precursor Al-Cu compounds: Importance of on-site Coulomb repulsion

M. Souissi, C. M. Fang, R. Sahara, Z. Fan

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


We investigated the relative stability and structural properties of Al-Cu intermetallic compounds using the density-functional theory (DFT) with different approximations. We reveal the importance of the on-site Coulomb repulsion of Cu 3d electrons on the energetics and structural properties of Al-Cu compounds of free-electron nature. The finite-temperature effect was included by accounting for the vibrational free energy within the Debye model. The present study shows that θ-Al2Cu is the ground state phase, agreeing with the experimental observations in the literature. The DFT + U approach could be useful to predict accurate formation energies of other Cu-containing precipitates in high-strength Al-alloys.

Original languageEnglish
Article number110461
JournalComputational Materials Science
Publication statusPublished - 2021 Jun 15
Externally publishedYes


  • Al-Cu alloys
  • AlCu phases
  • Coulomb on-site repulsion
  • DFT+U
  • Formation energy

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics


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