A ternary Ni–Al–W EAM potential for Ni-based single crystal superalloys

摘要: Abstract Based on experiments and first-principles calculations, a ternary Ni–Al–W embedded-atom-method (EAM) potential is constructed for the Ni-based single crystal superalloys. The predicts that W atoms do not tend to form clusters in γ(Ni), which consistent with experiments. impurity diffusion of γ(Ni) investigated using five-frequency model. coefficients activation energy are reasonable agreement data literatures. By doping, lattice misfit between two phases decreases elastic constants γ′(Ni3Al) increase. As alloyed elements Co, Re W, pinning effect solute atom γ(Ni)/γ′(Ni3Al) dislocation increases increasing atomic radius.