Stability, elastic and electronic properties of the Rh–Zr compounds from first-principles calculations

• Structural, elastic and electronic properties of Rh–Zr compounds are investigated.
• Of the eleven considered candidate structures, Rh4Zr3 is most stable.
• The analysis excludes the presence of Rh2Zr-C37 and RhZr4-D1a at low temperature.
• Electronic structure analysis is implemented to understand the essence of stability.

A systematic investigation on structural, elastic and electronic properties of Rh–Zr intermetallic compounds is conducted using first-principles electronic structure total energy calculations. The equilibrium lattice parameters, enthalpies of formation (Efor), cohesive energies (Ecoh) and elastic constants are presented. Of the eleven considered candidate structures, Rh4Zr3 is most stable with the lowest Efor. The two orthogonal-type, relative to the CsCl-type, are the competing ground-state structures of RhZr. The result is in agreement with the experimental reports in the literature. The analysis of Efor and mechanical stability excludes the presence of Rh2Zr and RhZr4 at low temperature mentioned by .Curtarolo et al. [Calphad 29, 163 (2005)]. It is found that the bulk modulus B increases monotonously with Rh concentration, whereas all other quantities (shear modulus G, Young's modulus E, Poisson's ratio σ and ductility measured by B/G) show nonmonotonic variation. RhZr2 exhibits the smallest shear/Young's modulus, the largest Poisson's ratio and ductility. Our results also indicate that all the Rh–Zr compounds considered are ductile. Furthermore, the detailed electronic structure analysis is implemented to understand the essence of stability.