Structural, electronic and mechanical properties of TiNbVZrHf alloy

High entropy alloys (HEAs) are identified as essential materials for enhancing hydrogen storage applications. However, hydrogen storage processes and the material used are still a challenge, since no single material meets all the requirements. In this study, density functional theory technique is employed to aid in the design of TiNbVZrHf alloy with potential applications for hydrogen storage by examining their structural and mechanical properties. The calculated lattice parameters agree well with the experimental data, within 2%. The band structure showed that the alloy conducts electricity. Additionally, TiNbVZrHf was found that to be mechanically stable and has ductile behaviour. The findings will contribute to the development of HEAs as alternative materials for hydrogen storage.