Molecular dynamics simulation of dislocation nucleation and motion at γ/γ′ interface in Ni-based superalloy

Molecular dynamics simulations are conducted on the dislocation behavior at the apices and edges of cuboidal Ni3Al precipitate in a pure Ni matrix, or the idealized γ/γ′ microstructure in a Ni-based superalloy. A tensile simulation of the [001] direction is implemented with a periodic cell that has eight cubic precipitates in order to investigate the nucleation site of dislocation in the idealized microstructure with no defects other than the γ/γ′ interfaces. The effect of residual internal stresses on the stability of the interfaces is also discussed. Other simulations are conducted on the behavior of edge dislocations nucleated from a free surface and proceeding in the γ matrix toward γ′ precipitates under shear force. Dislocation pinning at γ′ precipitates, bowing-out in the γ channel, pile-up and nucleation of superdislocation in the γ′ precipitate are simulated and inspected in detail. Discussions on the size of the γ/γ′ microstructure and the sharpness of the edge of the γ′ precipitate are also presented.