The optimal geometries and mechanical properties of (001) Ni/Ni3Al interface alloying with Re and Ru were studied using density functional theory. By placing alloying elements on cleavage or slip interface planes, brittle cleavage and generalized stacking fault energies were calculated for (001) interface. Simulated results indicated that the preferred slip direction was <110> in (001) plane. Re and Ru atoms preferred to occupy the Al sites of the γ′ phase. Both Re and Ru doping enhanced the coherent strength of the interface, and additions of Re were more effective in strengthening the interface, as compared with Ru. Based upon the criteria for ductile behavior, the results showed that Re and Ru were good candidates for improving the ductility of the γ/γ′ superalloy.

Density Functional Theory Study of Ni/Ni3Al Interface Alloying with Re and Ru. Wang, C., Wang, C.Y.: Surface Science, 2008, 602[14], 2604-9