Construction and application of multi-element EAM potential (Ni-Al-Re) in gamma/gamma ' Ni-based single crystal superalloys
JP Du and CY Wang and T Yu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, 015007 (2013).
Based on experiments and first-principles calculations, a Ni-Al-Re system embedded atom method (EAM) potential is constructed for the gamma(Ni)/gamma'(Ni3Al) superalloy. The contribution of the inner elastic constants is considered in the fitting of Re with a hexagonal close-packed structure. Using this potential, point defects, planar defects and lattice misfit of gamma(Ni) and gamma'(Ni3Al) are investigated. The interaction between Re and the misfit dislocation of the gamma(Ni)/gamma'(Ni3Al) system is also calculated. We conclude that the embedding energy has an important effect on the properties of the alloys, such as the planar fault energies of Ni3Al, by considering the relationship between the charge transfer calculated from first- principles, the elastic constants of Ni3Al and the host electron density of the EAM potential. The multi-element potential predicts that Re does not form clusters in gamma(Ni), which is consistent with recent experiments and first-principles calculations. Online supplementary data available from stacks.iop.org/MSMSE/21/015007/mmedia
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