EDP Sciences logo
Web of Conferences logo
Search
Menu
All issues Volume 417 (2025) MATEC Web Conf., 417 (2025) 06012 References
Open Access
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
Article Number 06012
Number of page(s) 9
Section Computational & Data-driven Modelling
DOI https://doi.org/10.1051/matecconf/202541706012
Published online 25 November 2025
  1. Y. Chen, C. Ortiz Rios, B. McLain, J. W. Newkirk, and F. Liou, TiNi-Based Bi-Metallic Shape-Memory Alloy by Laser-Directed Energy Deposition. Mater. 15, 3945 (2022). [Google Scholar]
  2. Y. Tong, B. Yu, Y. Li, and H. Hou, Recent Development of TiNi-Based Shape Memory Alloys with High Cycle Stability and High Transformation Temperature. Adv. Eng. Mater. 22, 1900496 (2020). [Google Scholar]
  3. X. Wang, D. Xie, M. Hou, M. Guan, and Y. Leng, Effects of oxygen adsorption on the corrosion behaviour of the Ti (0001) surface: a DFT investigation. Phys. Chem. Chem. Phys. 26, 24370–24383 (2024). [Google Scholar]
  4. D. Wang, Z. Zhang, Y. Liu, and Y. Yang, Revealing the role of dithiocarbamate ester group in hydroxamic acid flotation of cassiterite with in-situ AFM, DFT and XPS. Appl. Surf. Sci. 604, 154521 (2024). [Google Scholar]
  5. C. Li and S. Tosoni, Halide adsorption on close-packed metal electrodes. Surf. Sci. 733, 122164 (2024). [Google Scholar]
  6. J. Chen, J. Li, X. Wang, et al., Advanced capabilities for materials modelling with Quantum ESPRESSO. Mater. Lett. 285, 129088 (2021). [Google Scholar]
  7. J. Liu, Y. Wang, Y. Li, et al., First-principles calculations on the stacking fault energy, surface energy and dislocation properties of NbCr₂ and HfCr₂, Comput. Mater. Sci. 140, 334–340 (2017). [Google Scholar]
  8. J. Yang, S. Meng, L. Xu, and E. Wang, Water adsorption on hydroxylated silica surfaces studied using the density functional theory. Chin. Phys. B 14, 25–32 (2005). [Google Scholar]
  9. X. Liu, H. Wang, and J. Zhang, Hydrogen Diffusion into Pd (100) Subsurface: Role of Co-adsorbed Bicomponent Species on Surface. Appl. Surf. Sci. 533, 147448 (2020). [Google Scholar]
  10. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson, and M. C. Payne. First-principles methods using CASTEP. Z. Kristallogr. Cryst. Mater. 220, 67–570 (2005). [Google Scholar]
  11. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865–3868 (1996). [CrossRef] [Google Scholar]
  12. D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892–7895 (1990). [CrossRef] [PubMed] [Google Scholar]
  13. H. J. Monkhorst and J. D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976). [CrossRef] [Google Scholar]
  14. C. Yan, Q. Zeng, W. He, J. Zhu, First-principles investigation on the adsorption and dissociation of O₂ and H₂O molecules on the Ni-rich TiNi alloy surface, Appl. Surf. Sci. 534, 147570 (2020). [Google Scholar]
  15. D. Ionita, M. Caposi, I. Demetrescu, S. Ciuca, I. A. Gherghescu, Investigation of corrosion behaviour of NiTi shape memory alloy in physiological solutions, Mater. Corros. 66, 472–478 (2015). [Google Scholar]
  16. J. C. Boettger, Nonconvergence of calculated surface energies with increasing slab thickness. Phys. Rev. B 49, 16798–16800 (1994). [Google Scholar]
  17. P. Giannozzi, O. Andreussi, T. Brumme, O. M. Buongiorno Nardelli, N. Marzari, et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, J. Phys.: Condens. Matter 32, 395902 (2020). [Google Scholar]
  18. H. B. Michaelson, The work function of the elements and its periodicity. J. Appl. Phys. 48, 4729–4733 (1977). [Google Scholar]
  19. R. W. Carpick, Introduction to Contact Mechanics, (CRC Press, Boca Raton, FL, 2012). [Google Scholar]
  20. W. Liu, S. Liu, and L. Wang, Surface Modification of Biomedical Titanium Alloy: Micromorphology, Microstructure Evolution and Biomedical Applications. Coatings, 9, 249 (2019). [Google Scholar]
  21. A. Dehghanghadikolaei, H. Ibrahim, A. Amerinatanzi, M. Hashemi, N. S. Moghaddam, M. Elahinia, Improving corrosion resistance of additively manufactured nickel–titanium biomedical devices by micro-arc oxidation process, J. Mater. Sci. 54, 7333–7355 (2019). [Google Scholar]
  22. I. Sit, M. A. Young, J. D. Kubicki, and V. H. Grassian, Distinguishing different surface interactions for nucleotides adsorbed onto hematite and goethite particle surfaces through ATR-FTIR spectroscopy and DFT calculations. Phys. Chem. Chem. Phys. 25, 20557–20566 (2023). [Google Scholar]
  23. M. N. Ghazisaeidi, F. Ghal-Naghi, and B. G. Yacobi, Enhanced photocatalytic hydrogen production by the formation of TiNT–BN bonds. Appl. Surf. Sci. 623, 157005 (2023). [Google Scholar]
  24. C. Yan, Q. Zeng, W. He, and J. Zhu, First-principles investigation on the adsorption and dissociation of O₂ and H₂O molecules on the Ni-rich TiNi alloy surface. Appl. Surf. Sci. 534, 147570 (2020). [Google Scholar]
  25. F. Wu, H. Chen, Z. Yang, J. Qiao, and Y. Hou, Investigation on the electronic structures, elastic and thermodynamic properties of TiNi, Ti₂Ni and TiNi₃ intermetallic compound. Mater. Today Commun. 34, 105273 (2023). [Google Scholar]
  26. T. Roman, F. Gossenberger, and J. G. Forster-Tonigold, Halide adsorption on close- packed metal electrodes. Phys. Chem. Chem. Phys. 16, 13630–13634 (2014). [Google Scholar]
  27. P. Giannozzi, O. Andreussi, T. Brumme, O. M. Buongiorno Nardelli, and N. Marzari, J, Quantum ESPRESSO toward the exascale. Chem. Phys. 152, 154105 (2020). [Google Scholar]
  28. V. Chauke, D. M. Tshwane, P. E. Ngoepe and H. R. Chauke, Probing the stability of nickel titanium (100) and (110) surfaces: A DFT study, in Proceedings of South Africa Institute of Physics, SAIP, 3-7 July 2023, Richards Bay, South Africa (2023). [Google Scholar]

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.