| Issue |
MATEC Web Conf.
Volume 417, 2025
2025 RAPDASA-RobMech-PRASA-AMI Conference: Bridging the Gap between Industry & Academia - The 26th Annual International RAPDASA Conference, joined by RobMech, PRASA and AMI, co-hosted by CSIR and Tshwane University of Technology, Pretoria
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| Article Number | 06008 | |
| Number of page(s) | 8 | |
| Section | Computational & Data-driven Modelling | |
| DOI | https://doi.org/10.1051/matecconf/202541706008 | |
| Published online | 25 November 2025 | |
Structural, electronic and mechanical properties of TiNbVZrHf alloy
1 Materials Modelling Centre, University of Limpopo, Private Bag X 1106, Sovenga, 0727, South Africa
2 Advanced Materials Division, MINTEK, Private bag X 3015, Randburg, 2125, South Africa
* Corresponding author: lmotsomone@gmail.com
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.
© The Authors, published by EDP Sciences, 2025
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