| 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
|
|
|---|---|---|
| Article Number | 02005 | |
| Number of page(s) | 7 | |
| Section | Computational & Data-driven Modelling seminar | |
| DOI | https://doi.org/10.1051/matecconf/202440602005 | |
| Published online | 09 December 2024 | |
Computational study of water adsorption on the TiNi (110) surface
1 Materials Modelling Centre, University of Limpopo, Private Bag X1106, Sovenga 0727, South Africa
2 Next Generation Enterprises and Institutions Cluster, CSIR, PO Box 395, Pretoria, 0001, South Africa
TiNi (Nitinol) alloys exhibit unique properties such as low density, high strength, superelasticity and shape memory effector various applications in medical devices, and aerospace industry. Understanding their surface water interactions is crucial. This work employs the density functional theory to examine water adsorption on the TiNi (110) surface. The results indicated an exothermic adsorption process favouring the bridge site energetically. Electronic structure analysis revealed the dominance of d- orbitals and the presence of states at the Fermi level. The charge density difference suggested covalent bonding between water and the TiNi surface. Insights into TiNi's surface chemistry and reactivity, which are essential for the reduction of corrosion in aqueous environments, were investigated.
© The Authors, published by EDP Sciences, 2024
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.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.