Diffusion Mechanism of Cutting GH4169 with TiAlN Coating Tool Based on First Principles

doi:10.3901/JME.2024.19.332

Abstract

Abstract: The diffusion mechanism of Ni, Fe and Cr atoms in Nickel-based superalloy is calculated and analyzed by first principles method based on density functional theory during cutting Nickel-based superalloy with TiAlN coating tool.Through the calculation and comparison of the energy formation of different diffusion forms, it is concluded that the most likely diffusion wear form is interatomic diffusion.The energy barrier is further calculated for the direct diffusion of adjacent tetrahedral gap and the two paths with octahedral gap as the transition point diffusion, and further verified by comparing the distance between atoms in the diffusion transition state.The results show that direct diffusion between adjacent tetrahedrons is the optimal path.Finally, the diffusion transition states of Ni, Fe and Cr atoms are analyzed from the perspective of electronic structure, and it is concluded that the diffusion of Ni, Fe and Cr atoms into TiAlN cells significantly changed the overall stability of TiAlN cells, damaged the stable structure of the cells, and reduced the overall performance of the coating.It provides a theoretical basis for studying the diffusion of workpiece atoms in the tool coating during cutting and the diffusion mechanism.

Key words: first principles, forming energy, diffusion wear, electronic structure

CLC Number:

TG111

FAN Yihang, WANG Qingyu, HAO Zhaopeng. Diffusion Mechanism of Cutting GH4169 with TiAlN Coating Tool Based on First Principles[J]. Journal of Mechanical Engineering, 2024, 60(19): 332-346.

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