First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al–Cu–Mg system

摘要: Abstract Based on first-principles calculations in terms of the 16-atom special quasirandom structures (SQSs), enthalpy mixing at 0 K as well thermodynamic properties, including Gibbs energy mixing, and entropy (ΔG, ΔH, ΔS), have been investigated for binary solid solutions Al–Cu–Mg system. The targeted include fcc, bcc, hcp phases Al–Cu, Al–Mg, Cu–Mg systems. For Al–Cu system, present predictions are good agreement with experimental data CALculation PHAse Diagram (CALPHAD) modeling results. Al–Mg systems, where reliable information is not available, it expected that presently predicted properties could yield a helpful insight into phase stabilities these two particular metastable phases.