First-principles investigation of the structural, mechanical and thermodynamic properties of Al2Cu phase under various pressure and temperature conditions

Abstract

The crystal structure, phase stability, mechanical and thermodynamic properties of the Al2Cu (θ), Al2Cu (θ′) and Al2Cu (Ω) phases are studied by the first-principles method. The predicted lattice constants are consistent with the available literature data. θ, θ′ and Ω phases are thermodynamically stable, and do not undergo any phase transition under pressure. The values of B for Ω are larger than that for θ and θ′ phases, while the values of G for θ are smaller than that for Ω and θ′ phases. The studies also reveal that pressure can improve the elastic anisotropy of the θ, θ′ and Ω phases. The Debye temperature, heat capacity and thermal expansion coefficient for the phases are determined by the quasi-harmonic Debye model. Under identical conditions, the values of ΘD from high to low is in the following order: θ′>Ω>θ. The heat capacity and thermal expansion coefficient for θ, θ′ and Ω phases decrease with pressure when the temperature is kept constant. In contrast, thermal expansion coefficient α is more sensitive to any changes in pressure than any temperature change in the temperature range, 300–800K.