Calculation of alloying effect of Ruthenium in Ni-based single-crystal superalloys

► We simulate the alloying effect of Ru by DMol3 method based on the density functional theory. ► We explain the alloying mechanism of Ru in the level of electronic structure. ► Mulliken orbital population interprets quantitatively the charge transfer behaviors. ► PDOS indicates there is strong interaction between Re and Ru atoms through p-p hybridization.