Speaker
Description
Shape memory alloys (SMAs) combine great mechanical and practical properties identified with the thermoelastic martensitic transformation (MT) with astounding corrosion resistance, prompting the probability of countless applications in various modern fields. In order to understand the mechanical properties of these alloy, first-principle method was utilized to substitute Pt with Ru on the equi-atomic B2 TiPt. The supercell approach in MedeA (VASP) was used to create large supercells (16-1024 atoms). The structures were evaluated on the CHPC cluster, using 48 cores to substitute Pt with Ru on TiPt structure to study the phase stability and mechanical properties. The calculated heats of formation predict that the Ti50Pt6.25Ru43.75 is the most thermodynamically stable structure with the lowest density of 9.08Mg/m3. The structure becomes mechanically stable with an increase in Ru content, the C' becomes higher which constitute to reduced martensitic transformation temperature, the bulk and shear moduli and Pugh's ratio are calculated. The structures become more ductile and more hardened with the increment of Ru content. In addition, the calculated phonon dispersion shows that Ti50Pt6.25Ru43.75 is vibrationally stable more the other structures. The Ru substitution is more promising as a B2 Phase stabilizer.
