Mechanism of Macroalloying-induced Ductility in Ni_3Al

The bonding characteristics of Ni3Al doped with ternary elements has been investigated by means of the discrete variational Xα (DV-Xα) cluster method. From the computations. the addition of ternary element M (M= Pd. Ag. Cu and Co) substituting for the Ni sttes leads to the increase of delocalized bonding electrons. and the mechanism of ductilization of Ni3Al bV doping with M is explained based on the analysis of bonding characteristics. The increase of delocalized bonding electrons lowers the covalent bond directionality and strengthens grain boundary. The difference of strength between M-Al bond and M-Ni bond is an important factor in the effect of alloy stoichiometry on ductility. The larger the difference. the more the sensitivity to the alloy stoichiometry