A first-principles study of the formation of θ′′ phase in Al–Cu alloys

H. Liu, N. Wilson, Q. Yang, J. F. Nie

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The θ′′-Al3Cu phase plays an important role in the precipitation process of Al–Cu alloys. This phase has a sandwich structure—every two {200}Cu layers are separated by three {200}Al layers. To analyse the formation mechanism of this structure, the elastic strain energy of the {200}Cu and {200}Al layers, and the chemical bonding energy that reflects the interaction between the electrons in Cu and neighbouring Al atoms are calculated and analysed by first-principles calculations, projected density of states and Bader analysis. Our computation results reveal that this sandwich structure is energetically preferred in the competition of elastic strain and chemical bonding energies. To minimise the elastic strain energy of {200}Al and {200}Cu layers, the {200}Cu layers prefer being apart from each other, whereas the chemical bonding energy favours the opposite arrangement because the intermetallic bond between Al and Cu atoms may form through p-d hybridization.

Original languageEnglish
Pages (from-to)197-205
Number of pages9
JournalPhilosophical Magazine Letters
Issue number5
Publication statusPublished - 4 May 2017


  • Aluminium alloys
  • Bader analysis
  • first-principles
  • formation energy
  • precipitation

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