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- Title
Prediction of enthalpy of formation and Gibbs energy change in pseudo-binary (Ti–Zr)(Fe–Cr)<sub>2</sub> and pseudo-ternary (Ti–Zr)(Fe–Cr)<sub>2</sub>-H system using extended Miedema model.
- Authors
Bera, S.; Mazumdar, S.; Ramgopal, M.; Bhattacharyya, S.; Manna, I.
- Abstract
The thermodynamic model proposed by Miedema is capable of predicting the enthalpy of formation (Δ H) 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 Δ H of AB2 type of pseudo-binary (Ti–Zr)(Fe–Cr)2 and pseudo-ternary (Ti–Zr)(Fe–Cr)2-H alloys. Subsequently, Gibbs energy (Δ G) 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 Δ G 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.
- Subjects
ENTHALPY; THERMODYNAMICS; PHYSICAL &; theoretical chemistry; NANOCRYSTALS; MATERIALS science
- Publication
Journal of Materials Science, 2007, Vol 42, Issue 10, p3645
- ISSN
0022-2461
- Publication type
Article
- DOI
10.1007/s10853-006-1377-9