Thermodynamic reassessment of the Au–Dy system supported by first-principles calculations

Abstract Based on the available experimental phase equilibria and thermodynamic data and enthalpies of formation computed via first-principles calculations, thermodynamic reassessment of the Au–Dy system was carried out by means of the CALPHAD method. The enthalpies of formation at 0 K for AuDy2, αAuDy, βAuDy, Au2Dy, Au3Dy, Au51Dy14 and Au6Dy were computed via first-principles calculations to supply the necessary thermodynamic data for the modeling in order to obtain the thermodynamic parameters with sound physical meaning. The solution phases, i.e. liquid, (Au), (αDy) and (βDy), were described by the substitutional solution model, and all the intermetallic compounds in the Au–Dy system were treated as stoichiometric phases. A set of self-consistent thermodynamic parameters for the Au–Dy system was finally obtained. The calculated phase diagram and thermodynamic properties agree reasonably with the literature experimental data and the present first-principles calculations.