Thermodynamic Assessment Of The Cu-Sr System Supported By Ab-Initio Calculations
Thermodynamic modeling of the Cu-Sr system was carried out via a hybrid approach of CALPHAD (CALculation
of PHAse Diagrams) and ab-initio calculations. The enthalpies of formation of Cu5Sr and Cu-Sr are computed via ab-initio
calculations by using the Wien2k code. The CALPHAD assessment of Cu-Sr system was then performed by considering both
the ab-initio computed enthalpies of formation and the experimental phase equilibrium data. The liquid phase was modeled
with Redlich-Kister polynomial and the two intermetallics compounds were described as stoichiometric compounds. A
consistent thermodynamic data set and phase diagrams for the Cu-Sr system are obtained.
Index Terms- CALPHAD; ab-initio calculations; Cu-Sr system; phase diagram.