A first principles study of the influence of alloying elements on TiAl: site preference

The electronic structure and binding energy of a number of TiAl-X alloy systems (X=V, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Hf, Ta, W, Ga, Ge, In or Sb) were calculated using the discrete variational cluster method, based on the local density approximation of the density functional theory. The site preference of the ternary additions to TiAl was investigated by means of the binding energy data and the Bragg–Williams model. The results showed that Y, Zr, Nb, Mo and Sb preferentially occupy the Ti sublattice sites, Ga and In occupy the Al sublattice sites, while V, Mn, Cr, Co and Ge may occupy either site, depending on the Ti/Al ratio. Investigation of the total and local densities of states for representative elements showed that the substitution behaviour of ternary additions in TiAl is determined by the electronic structure of the systems. The present predictions of the site preference of alloying elements in TiAl show good agreement with the most recent experimental findings.