Site preference of the alloying additions on mechanical and electronic properties of B2 ZrRu-based compounds

Abstract The site preference and alloying effects of transition-mental elements TM (TM = Ti, V, Cr, Nb, Mo, Hf, Ta, W, Rh, Pd, Os, Ir and Pt) on mechanical and electronic properties of B2 ZrRu-based compounds are investigated using density functional theory within the generalized-gradient approximation (GGA). The enthalpy of formation ( H form ) and ternary transfer energy ( E TM Zr → Ru ) of ZrRu-TM compounds are calculated to predict the site preference of TM. The elastic constants, bulk modulus, shear modulus, Young’s modulus, B / G ratio, Poisson’s ratio and other mechanical related parameters are obtained and compared with available experimental and theoretical data. The electronic density of states and electron density difference are calculated to further investigate the bonding states and electron structures of Zr 8 Ru 8 , Zr 8 Ru 7 V, Zr 8 Ru 7 Os and Zr 8 Ru 7 Pd. The results show that the mechanical properties are closely connected with the bonding nature of the compounds.