Ternary addition and site substitution effect on B2 RuHf-based intermetallics: A first-principles study

Abstract By using the first-principle supercell calculations, we studied the site substitution and ternary alloying elements M (M = Al, Si, Cu, Zn, Sn, Zr, Ta, Nb, Ti, W, V, Mo, Cr, Os, Rh, Ir, Pd and Pt) effect on the structural, mechanical, thermal and electronic properties of B2 RuHf-based intermetallics. The formation enthalpy H and ternary transfer energy E M Hf → Ru of RuHf–M intemetallics are calculated to predict the site preference of M. The elastic parameters including bulk modulus B , shear modulus G , Young' modulus E , B / G ratio, Poisson's ratio υ , universal anisotropic index A u , shear anisotropic factors A 1 , A 2 , A 3 and directional Young's modulus have been calculated. The results reveal that RuHf and RuHf–M intermetallics without superhard characters are not low-compressive materials. In addition, the anisotropic elastic properties of these compounds are predicted. Also, the results demonstrate the anisotropic acoustic velocities, anisotropic thermal conductivity and potential thermal-insulating application of these compounds. Furthermore, the electronic densities of states (DOS) are calculated to illustrate the electron structures of these compounds and further investigate their structural and mechanical properties.