Abstract
First-principles density functional theory approach was employed to investigate the martensitic temperature of the equiatomic TiPt, TiZr and TiTa shape memory alloys. Firstly, their structural, thermodynamic, elastic and phonon dispersion have been deduced to mimic the relative stabilities. These alloys have potential to operate as high-temperature shape memory alloys since they possess a reversible B2 to B19 martensitic transformation. It was found that the lattice parameters are in good agreement with the experimental results to within 5%. Furthermore, the TiPt structure is thermodynamically stable displaying lowest heats of formation, while TiZr and TiTa are not. Our results show that the B2 phases of these binary alloys are vibrational unstable due to the presence of soft modes along high symmetry direction on the phonon dispersion curves. TiTa alloy is mechanically stable (C′ > 0), which may be used to develop future high-temperature alloys.
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