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

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.