First principles study of the diffusional phenomena across the clean and Re-doped <italic>γ</italic>-Ni/<italic>γ</italic>’-Ni<sub>3</sub>Al interface of Ni-based single crystal superalloy

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

Sun Min¹, Wang Chong-Yu^{1, 2, †,}

(a) The 160-atom supercell model constructed along the ⟨001⟩ direction. The periodic boundary conditions are applied in the x and y directions while a vacuum layer of 12 Å is imposed in the z direction. The supercell is equally divided by a (002) γ/γ′ interface (layer number 0), and the two halves of the supercell are occupied by the γ-Ni and γ′-Ni₃Al phases, respectively. In the Re-doped interface model, one Ni atom on the (002) γ/γ′ interfacial layer (layer number 0) is substituted by an Re atom, (b) Some of the first nearest-neighbor atoms of the Re atom (Re160) are marked with the arabic numerals.