Thermodynamic and ab initio investigation of the Al–H–Mg system

Abstract A combined ab initio and thermodynamic study of the Cu–Dy system has been performed and a self-consistent thermodynamic database has been obtained. Density functional theory has been applied by using the VASP code in order to obtain the enthalpy of formation at 0 K of intermetallic compounds. Experimental information on the Cu–Dy phase diagram and thermodynamic properties of its alloys have been collected. Using these data, optimized parameters have been obtained by applying the CALPHAD approach. The present results reproduce the experimental data available reasonably well, although some features of the Cu–Dy system need to be further clarified.