In this paper, three different atomic configurations at γ/γ′（001）interface in Ni_based single_crystalline superalloys has been studied by means of molecular dynamics. The most stable atomic configuration was obtained by energetics calculation. Among the three configurations analyzed, dynamics simulation results show that a pairs of edge misfit dislocations appeared at all the relaxed interfaces. The related calculations reveal that the system energy, the interface formation energy and the relaxed energy are determined by the stacking sequence, while the geometric character of different atomic configurations is the same. That is, different atomic configurations at γ/γ′（001）interface have the same strain relief mechanism.