First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems

Thermodynamic modeling of the Sn−Sr binary system and the Mg−Sn−Sr ternary system is carried out by means of the CALPHAD approach in combination with available experimental data in the literature and first-principles calculations in the present work. The finite temperature thermodynamic properties of the compounds in the Sn−Sr system and the MgSnSr ternary compound are predicted using the quasi-harmonic phonon calculations and the Debye model with inputs from first-principles calculations. The associate solution model is used to describe the short-range ordering behavior in the liquid phase. Combined with the previously modeled Mg−Sn and Mg−Sr binary systems in the literature, the thermodynamic modeling of the Mg−Sn−Sr system is performed.