Issue |
MATEC Web Conf.
Volume 370, 2022
2022 RAPDASA-RobMech-PRASA-CoSAAMI Conference - Digital Technology in Product Development - The 23rd Annual International RAPDASA Conference joined by RobMech, PRASA and CoSAAMI
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Article Number | 02005 | |
Number of page(s) | 10 | |
Section | Computational & Data-driven Modelling Seminar | |
DOI | https://doi.org/10.1051/matecconf/202237002005 | |
Published online | 01 December 2022 |
Ab-initio techniques, VASP and CASTEP, are used to investigate the electronic properties of B2 compounds formed between Ti and group VIII elements - a comparative study
1 Advanced Materials Division, MINTEK, Randburg, South Africa
2 School of Physics, University of the Witwatersrand, Johannesburg, South Africa
3 Materials Modelling Centre, University of Limpopo, Sovenga, South Africa
* Corresponding author: Bonganing@mintek.co.za & 2623288@students.wits.ac.za
Cesium-chloride (CsCl) based intermetallic alloys that are formed between Ti and Group VIIIB and IB metals (Fe, Ni, Ru, Rh, Pd, Os Ir, Pt and Au) are currently explored for various potential applications as hydrogen storage, shape memory and biomedical materials. These compounds display excellent structural properties such as high strength due to their stable B2 phase at elevated temperatures. However, when some are subjected to unfavourable conditions such as lower temperature they become unstable and undergo a phase transition to low symmetry phases. In this work, we conducted a detailed comparative study using both VASP and CASTEP codes to carry out the first-principles calculations. Phase stability and martensitic phase transition were evaluated from the enthalpies of formation, the density of states as well as the phonon dispersion curves. There was no frequency gap observed on phonons density of states (PHDOS) spectra of the investigated compounds containing noble transition metals due to higher d-orbital electron filling.
© The Authors, published by EDP Sciences, 2022
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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