First principles study of the diffusional phenomena across the clean and Re-doped γ-Ni/γ'-Ni3Al interface of Ni-based single crystal superalloy

Density functional theory calculations in conjunction with the climbing images nudged elastic band method are conducted to study the diffusion phenomena of the Ni-based single crystal superalloys. We focus our attention on the diffusion processes of the Ni and Al atoms in the gamma and gamma' phases along the direction perpendicular to the interface. The diffusion mechanisms and the expressions of the diffusion coefficients are presented. The vacancy formation energies, the migration energies, and the activation energies for the diffusing Ni and Al atoms are estimated, and these quantities display the expected and clear transition zones in the vicinity of the interface of about 3-7 (002) layers. The local density-of-states profiles of atoms in each (002) layer in the gamma and gamma' phases and the partial density-of-states curves of Re and some of its nearest-neighbor atoms are also presented to explore the electronic effect of the diffusion behavior.