First-principles investigation of the elastic, Vickers hardness and thermodynamic properties of Al-Cu intermetallic compounds

The elastic and thermodynamic properties of Al-Cu intermetallic compounds have been investigated by using the first-principles density functional theory (DFT) within the generalized gradient approximation (GGA). The computed lattice constants of Al-Cu are in good agreements with the experimental data. The calculated elastic constants reveal that all of Al-Cu intermetallic compounds are mechanically stable. The shear modulus, Young's modulus, Poisson's ratio sigma, the ratio B/G, shear anisotropy and elastic anisotropy are also calculated. Finally, the Vicker hardness, Debye temperature, melting point and thermal conductivity have been predicted. (C) 2014 Elsevier Ltd. All rights reserved.