Ideal mechanical strengths of Ir and Ir 3Zr

Abstract

First-principles calculation reveals that L12 Ir3Zr is intrinsically brittle, and that the ideal tensile and shear strengths of L12 Ir3Zr are lower than the corresponding values of face-centered cubic (fcc) Ir, while the critical tensile and shear strains of L12 Ir3Zr are higher than those of fcc Ir. Interestingly, density of states suggests that due to Ir–Zr interaction, the Ir electrons in L12 Ir3Zr become more localized than those in pure bulk, whereas the Zr electrons become more delocalized.