Speaker
Description
The Ti₄Nb₂Pt₂ alloys on Pt-rich sites was identified as the most stable configuration from universal cluster expansion derived by binary phase diagram. The supercell approach, as implemented in VASP, was employed to create a supercell containing approximately 64 atoms. In addition, the Ti₄Nb₂Pt₂ alloys was studied by investigating the structural, thermodynamic and mechanical properties using first-principle density functional theory. The alloy was identified as the most thermodynamic structure due to the negative heats of formation (-0.361 eV/atom). The Ti₄Nb₂Pt₂ alloys exhibit properties comparable to those of tetragonal Nb-doped TiPt. The analysis of the Ti₄Nb₂Pt₂ mechanical behavior indicates that these compounds are inherently ductile and exhibit mechanical stability. Furthermore, the calculated phonon dispersion curves confirm the vibrational stability of the Ti₄Nb₂Pt₂ alloy due to the absence of soft phonon modes. These findings indicate that Nb incorporation enhances the structural stability of Ti–Pt SMAs, thereby rendering them promising candidates for high-temperature applications.
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