Prediction of enthalpy of formation and Gibbs energy change in pseudo-binary (Ti–Zr)(Fe–Cr)2 and pseudo-ternary (Ti–Zr)(Fe–Cr)2-H system using extended Miedema model

The thermodynamic model proposed by Miedema is capable of predicting the enthalpy of formation (ΔH) and relative stability of phases in binary but not in ternary or multi-component systems. While developing nanocrystalline binary/ternary metal hydrides for compressor-driven reversible heating–cooling applications, it is necessary to identify appropriate alloy compositions with suitable hydrogen storage capacity and reversible hydrogen absorption–desorption capability. Accordingly, a suitable modification of the Miedema model is proposed in the present study for calculating ΔH of AB2 type of pseudo-binary (Ti–Zr)(Fe–Cr)2 and pseudo-ternary (Ti–Zr)(Fe–Cr)2-H alloys. Subsequently, Gibbs energy (ΔG) of the possible phases is estimated to predict relative phase stability/equilibrium in a given system. It is shown that grain size or interfacial energy contribution exerts a significant influence on ΔG and relative stability of the phases beyond a critical value/limit. Finally, the predicted phase equilibrium from this model-based calculation is validated by suitable comparison with relevant experimental data reported in the literature.