MATEC Web of Conferences (Jan 2024)

Effect of Pd substitution on elastic and lattice dynamic properties of B2 Ti50Ru50 – ab initio study

  • Ngobe Bongani,
  • Molepo Mahlaga,
  • Mkhonto Donald,
  • Phasha Maje

DOI
https://doi.org/10.1051/matecconf/202440606002
Journal volume & issue
Vol. 406
p. 06002

Abstract

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Owing to Nitinol's success, shape memory alloys (SMAs) enjoy unwavering attention as key futuristic intelligent structural materials. Despite the excellent shape memory effect (SME) and pseudo-elasticity, Nitinol is susceptible to high-temperature applications. Extensive research has been conducted to discover SMAs with improved higher-temperature properties by considering PGM-bearing B2 Ti-based compounds. In this study, the impact of palladium (Pd) addition on Ti50Ru50 to yield Ti50Ru50- xPdx ternary compounds with martensitic transformation (MT) was investigated by employing a supercell approach. With the addition of Pd up to 25 at. %, B2 Ti50Ru50-xPdx remained stable (C11>C12), while ternaries with Pd ≥ 31.25 at. % were found unstable (C11<C12).