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

研究成果: Article査読

1 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号110461
ジャーナルComputational Materials Science
194
DOI
出版ステータスPublished - 2021 6 15
外部発表はい

ASJC Scopus subject areas

  • コンピュータ サイエンス(全般)
  • 化学 (全般)
  • 材料科学(全般)
  • 材料力学
  • 物理学および天文学(全般)
  • 計算数学

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