Construction of Ni–Al–Ru EAM potential and application in misfit dislocation system

Abstract

In Ni-based single crystal superalloys, ruthenium is sometimes introduced as one of the creep resistances through retarding the thermally-activated deformation processes, such as dislocation glide and climb. In the present study, an embedded-atom-method potential of Ni–Al–Ru system was constructed. Using the present potential, the effect of Ru on the lattice misfit between γ(Ni) and γ'(Ni3Al) phases was investigated. The results show that Ru doping decreases the lattice misfit, which is consistent with the calculations from first-principles. The interaction between Ru and misfit dislocation was also studied. The results of interaction energy between Ru and misfit dislocation, and the simulations of misfit dislocation motion in the Ru-doping system by molecular dynamics method both show that Ru possesses the pinning effect on the misfit dislocation. These results can provide useful help for further insights of the role of Ru in the alloys.