Weighted average study of transition metal segregation at Ni grain boundaries and its effect on grain boundary cohesion

IF 6.2 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Materials Research and Technology-Jmr&t Pub Date : 2025-03-12 DOI:10.1016/j.jmrt.2025.03.099

Yanyan Shi , Hongtao Xue , Fuling Tang , Ruidong Dang , Fengjuan Si , Yuxia Hu

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引用次数: 0

Abstract

High-performance Ni-based alloys often exhibit reduced grain boundary (GB) cohesion under high-stress or elevated-temperature conditions, necessitating further enhancement. This study investigates the segregation of 18 transition elements at Ni GBs using a weighted average method combined with first-principles calculations. The results reveal that the segregation behavior of transition metal at GBs in nickel-based alloys is influenced by the GB type, temperature and initial bulk concentration. An obvious linear correlation is observed between atom probe tomography (APT) measured and density functional theory (DFT) predicted GB concentrations in nickel-based alloy 725. Notably, the GB segregations of Mn, V, Co, Nb, Ti, Mo, Fe, and Cr are found to enhance GB cohesion. The site- and GB-weighted average method provides a novel framework for cross-validating DFT simulations with experimental data.

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来源期刊

Journal of Materials Research and Technology-Jmr&t Materials Science-Metals and Alloys

CiteScore

8.80

自引率

9.40%

发文量

1877

审稿时长

35 days

期刊介绍： The Journal of Materials Research and Technology is a publication of ABM - Brazilian Metallurgical, Materials and Mining Association - and publishes four issues per year also with a free version online (www.jmrt.com.br). The journal provides an international medium for the publication of theoretical and experimental studies related to Metallurgy, Materials and Minerals research and technology. Appropriate submissions to the Journal of Materials Research and Technology should include scientific and/or engineering factors which affect processes and products in the Metallurgy, Materials and Mining areas.