Experimental and computational dataset of TiZrVFeNi alloys for hydrogen storage: CALPHAD design, characterization, and FeV80 substitution analysis

The central purpose of the research was to validate the CALPHAD-assisted microstructural design of biphasic alloys and to demonstrate the technical and economic feasibility of substituting high-purity vanadium with commercial ferrovanadium.

The nature of the files encompasses raw and processed data from thermodynamic simulations, structural characterizations via X-ray diffraction and electron microscopy, as well as functional property tests such as PCT curves and hydrogenation kinetics. The scope of the study comprises the performance comparison between four distinct compositions processed via high-purity and low-cost routes, including the respective raw material cost analysis spreadsheets for stationary applications.