| Issue |
MATEC Web Conf.
Volume 406, 2024
2024 RAPDASA-RobMech-PRASA-AMI Conference: Unlocking Advanced Manufacturing - The 25th Annual International RAPDASA Conference, joined by RobMech, PRASA and AMI, hosted by Stellenbosch University and Nelson Mandela University
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|---|---|---|
| Article Number | 06012 | |
| Number of page(s) | 10 | |
| Section | Computational & Data-driven Modelling | |
| DOI | https://doi.org/10.1051/matecconf/202440606012 | |
| Published online | 09 December 2024 | |
The ab-initio study of the phase stability of β-TiNb alloys using the supercell and virtual crystal approximation approaches
1 Advanced Materials Division, Mintek, Johannesburg, Randburg 2125, South Africa
2 Department of Materials Science and Metallurgical Engineering, University of Pretoria, Pretoria, Hatfield 0028, South Africa
* Corresponding author: dudunk@mintek.co.za
This paper investigates the use of supercell (SC) and virtual crystal approximation (VCA) approaches within density functional theory-based first-principles calculations to study binary Ti-Nb alloys' structural and thermodynamic properties. Regarding the available experimental data and phase diagram, the SC results showed inconsistency whilst the VCA yielded a similar trend to the experimental data. Therefore, this indicated that VCA using norm-conserving pseudopotentials is appropriate for predicting metastable binary Ti-Nb solid-solutions properties.
© The Authors, published by EDP Sciences, 2024
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