1. Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys.
- Author
-
Diale, R.G., Ngoepe, P.E., and Chauke, H.R.
- Subjects
- *
SHAPE memory effect , *SHAPE memory alloys , *TERNARY alloys , *ELASTICITY , *PARAMETERIZATION , *PSEUDOPOTENTIAL method - Abstract
• Development of titanium-palladium based systems as potential high-temperature shape memory alloys. • Parameterization was effective to develop the potential parameters for titanium, palladium and ruthenium. • The relative stability of the alloy system was deduced from derived sets of potential parameters. • Lattice expansions predicted the transformation temperature of ternary alloys at high temperature. • Addition of Ru reduces the transformation temperature minimally. Titanium-palladium based systems are in high demand currently, particularly for the development of high-temperature shape memory alloys with a unique application in the aerospace industry. In particular, the Ti 50 Pd 50-X Ru X is found to be one of the promising alloys. This is due to their shape memory effect and superelasticity. Previous studies revealed that these alloys are mechanically stable above 25 at. % Ru with a positive C ′ at 0 K. So, an understanding of its transformation temperature behavior is required, which is currently not clear. The self-consistent-charge density functional tight-binding (SCC-DFTB) approach was used to develop parameters for Ti 50 Pd 50-X Ru X employing the parameterization technique. The structural, electronic and elastic properties were determined to check their relative stability on derived potentials using DFTB + code. As part of the validation for the developed set, the results were reproducible to within 5 % agreement as compared with other theoretical findings. Furthermore, the SCC sets of parameters were also used to determine the lattice expansions and check the transformation temperature of ternary Ti 50 Pd 50-X Ru X. It was observed that the addition of Ru reduces the transformation temperature. The findings imply that the SCC-DFTB approach was able to predict the stability and transformation behavior of Ti 50 Pd 50-X Ru X alloys. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF