Mechanical and electronic properties of Rh and Rh3Zr from first-principles calculation

• The mechanical and electronic properties of Rh and Rh3Zr are compared in detail.
• Rh3Zr has lower mechanical strength but higher ductility than Rh.
• Rh (Zr)-d electrons in Rh3Zr become localized (delocalized) than in pure bulk.

To give insight on developing Rh-based superalloys, systematic investigations on mechanical and electronic properties of fcc Rh and L12 Rh3Zr are conducted by first-principles calculation. Basic mechanical parameters including bulk modulus, elastic constants, shear modulus, Young׳s modulus, Poisson׳s ratio, and elastic anisotropy are calculated. Additionally, the ideal strengths are investigated under tensile and shear loading. Our results reveal that L12 Rh3Zr has lower mechanical strength but higher ductility than fcc Rh. The analysis of density of states reveals that the Rh-d electrons in L12 Rh3Zr become more localized, whereas the Zr-d electrons become more delocalized, than in pure bulk, due to the interaction of Rh and Zr.