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New Insights Into the Formation Mechanism of TiN–Al2O3 Composite Inclusions in Nickel-Based Superalloys Based on Density Functional Theory

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Abstract

Al2O3 encapsulated by TiN inclusion is a common inclusion in nickel-based superalloys, which affects the performance of nickel-based superalloys. In this paper, typical Al2O3–TiN composite inclusions in nickel-based superalloy K4169 were observed by scanning electron microscopy and energy-dispersive spectrometer. The first principles calculation based on density functional theory was carried out to study the formation of TiN–Al2O3 composite inclusions at an atomic scale. The surface energy of Al2O3 and the adsorption energy of Ti and N atoms on the Al2O3 surface were estimated, and the stable structures of Ti and N atoms adsorbed on the lowest energy surface of Al2O3 were analyzed. The density of States (DOS) and Partial Density of States (PDOS) were analyzed to investigate the bonding nature and interaction between Ti and N atoms with Al2O3. The adsorption pathway of Ti and N atoms on the Al2O3 surface and the formation mechanism of TiN–Al2O3 composite inclusions was discussed.

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Acknowledgments

This research is supported by the National Natural Science Foundation of China (Nos. 52264041, 52064011, and 52274331), Guizhou Provincial Basic Research Program (Natural Science) (Nos. ZK[2021]258, ZK[2023] Zhongdian 020 and ZK[2022]Zhongdian 023), and Guizhou Provincial Key Technology R&D Program (Nos. [2021]342). Additionally, this project is supported by the Research Fund K23-04 of the State Key Laboratory of New Technology in Iron and Steel Metallurgy, University of Science and Technology Beijing, the research program for talented scholars of the Guizhou Institute of Technology with grant No. XJGC20190962, and the Natural Science Research Project of Guizhou Provincial Department of Education ([2022]041). Thanks for the computing support of the State Key Laboratory of Public Big Data, Guizhou University.

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On behalf of all authors, the corresponding author states that there is no conflict of interest.

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Authors and Affiliations

  1. School of Materials and Metallurgy, Guizhou University, Guiyang, 550025, Guizhou, P.R. China

    Likun Long, Chaoyi Chen, Junqi Li & Linzhu Wang

  2. Guizhou Provincial University Key Laboratory of High Performance Battery Materials, Guizhou University, Guiyang, 550025, Guizhou, P.R. China

    Likun Long & Linzhu Wang

  3. School of Materials and Energy Engineering, Guizhou Institute of Technology, Guiyang, 550003, Guizhou, P.R. China

    Xiang Li

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Long, L., Chen, C., Li, J. et al. New Insights Into the Formation Mechanism of TiN–Al2O3 Composite Inclusions in Nickel-Based Superalloys Based on Density Functional Theory. Metall Mater Trans B 54, 3078–3091 (2023). https://doi.org/10.1007/s11663-023-02890-6

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