Modeling of oxygen diffusion along grain boundaries in a nickel-based superalloy

Finite element analyses of oxygen diffusion at the grain level have been carried out for a polycrystalline nickel-based superalloy, aiming to quantify the oxidation damage under surface oxidation conditions at high temperature. Grain microstructures were considered explicitly in the finite element model where the grain boundary was taken as the primary path for oxygen diffusion. The model has been used to simulate natural diffusion of oxygen at temperatures between 650 C and 800 C, which are controlled by the parabolic oxidation rate and oxygen diffusivity. To study the effects of mechanical stress on oxygen diffusion, a sequentially coupled deformation-diffusion analysis was carried out for a generic specimen geometry under creep loading condition using a submodeling technique. The material constitutive behavior was described by a crystal plasticity model at the grain level and a unified viscoplasticity model at the global level, respectively. The stress-assisted oxygen diffusion was driven by the gradient of hydrostatic stress in terms of pressure factor. Heterogeneous deformation presented at the grain level imposes a great influence on oxygen diffusion at 750 C and above, leading to further penetration of oxygen into the bulk material. Increased load level and temperature enhance oxygen concentration and penetration within the material. At 700 C and below, mechanical loading seems to have negligible influence on the oxygen penetration because of the extremely low values of oxygen diffusivity and pressure factor. In the case of an existing surface microcrack, oxygen tends to accumulate around the crack tip due to the high stress level presented near the crack tip, leading to localized material embrittlement and promotion of rapid crack propagation.