Abstract
The influence of ruthenium (Ru) on the partitioning behavior of W, Re and Cr in γ′-Ni3Al has been studied using the Dmol3 method based on the density functional theory. The calculated results show that W, Re and Cr have a preference for the Ni site in γ′-Ni3Al alloyed with Ru. When Ru substitutes the central Ni atom, the site preference for W, Re and Cr varies. Furthermore, an electronic structure analysis of the alloy in terms of the Mulliken population and partial density of states was performed to elucidate the alloying mechanism of Ru in γ′-Ni3Al. The results show that the strengthening effect of Ru in the alloy arises from a reduction in the binding energy of Ru as well as p-orbital hybridization between Ru and the host atoms.
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