| Citation: | FANG Shujuan, SHI Songxin, ZHU Linggang, et al. Interaction between metallic and nonmetallic elements on grain boundary of nickel[J]. Journal of Beijing University of Aeronautics and Astronautics, 2018, 44(4): 862-867. doi: 10.13700/j.bh.1001-5965.2017.0293(in Chinese)
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First-principles calculations based on density functional theory are used to study the segregation of metallic and nonmetallic elements as well as their interactions on the grain boundary (GB) of nickel. Two typical GBs are constructed:close-packed GB and quite open GB. According to the solution energy calculation, both the metallic and nonmetallic elements show strong segregation behavior on the ∑5 GB, while for the ∑3 GB, the segregation is not so significant. The interaction energies between the common transition alloying elements and nonmetallic elements C, H, O, N and B are calculated when they occupy the most energy-favorable positions. It is found that Ru, Re, W and Ta exhibit strong repulsion to O, indicating beneficial effects for the oxidation resistance behavior; Ta shows strong repulsive interaction to H, which should be helpful for the inhibition of the hydrogen-embrittlement. The present work is useful for the grain boundary engineering of Ni-based superalloy by systematically studying the interaction between metallic and nonmetallic elements at grain boundaries.
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