Elemental diffusion drives the microstructure development in the MCrAlY-superalloy systems at high temperature. In this paper, two diffusion models were built to simulate the diffusion behavior of elements in the coating or in the coating-substrate system. Firstly, a core-shell model was set up to investigate the thermodynamic and kinetic behavior of the localized microstructure. The results of the simulation successfully explained the mechanism of the formation of α (core)- γ '(shell) structure at lower temperature (750 °C) and γ (core)- β (shell) structure at higher temperature (1100 °C). Secondly, a coating-substrate planner model was used to simulate the interdiffusion of elements between the MCrAlY coating and the superalloy substrate. The simulation results in the Ni22Cr10AlY-superalloy system semiquantitatively agreed with the experimental observation. Furthermore, by applying the planner diffusion model, the effect of the MCrAlY coatings on the formation of TCP phases in the substrate was studied, and a GOODMAN map for designing TCP-limited MCrAlY coatings can be provided.