Thermodynamic modeling of the Ge–Sc system supported by key experiments and first-principles calculation

Abstract The Ge–Sc system is assessed by means of CALPHAD (CALculation of PHAse Diagram) approach, supplemented with decisive experiments and enthalpies of formation computed via first-principles calculations. Ten Ge–Sc alloys are prepared by arc melting the pure elements. The annealed samples are analyzed by means of X-ray diffraction, scanning electron microscopy with energy-dispersive X-ray spectrometry, electronic probe microanalysis and differential thermal analysis. Five compounds (ScGe 2 , ScGe, Sc 11 Ge 10 , Sc 5 Ge 4 and Sc 5 Ge 3 ) are observed in the equilibrium condition, and their enthalpies of formation at 0 K are computed via first-principles calculations to supply the necessary thermodynamic data for the modeling. A set of self-consistent thermodynamic parameters for the Ge–Sc system is finally obtained. The calculated results show a good agreement with the experimental data.