Site occupancy of Ru in μ phases: A density functional theory study

In this study, first-principles calculations have been performed to study the site occupancy of Ru in Co[Formula: see text]X[Formula: see text] ([Formula: see text], Mo and Nb) [Formula: see text] phases. Binding energy, defect formation energy, partial density of states and charge density difference show that Ru prefers to occupy the Co sites, revealing the substitution of Ru with Co doing favor of the [Formula: see text] phases stability. The results will provide a new thought for the design of superalloys.