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

Abstract 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 ( E for ), cohesive energies ( E coh ) and elastic constants are presented. Of the eleven considered candidate structures, Rh 4 Zr 3 is most stable with the lowest E for . 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 E for and mechanical stability excludes the presence of Rh 2 Zr and RhZr 4 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. RhZr 2 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.