First-Principles study of interface capture of Ni during high-temperature oxidation of NiCr alloys

Chen, Jianmin; Zhu, Yuhang; Wan, Xintian; Liu, Yujing; Cai, Canying; Zhou, Guangwen

doi:10.1016/j.apsusc.2025.164030

First-Principles study of interface capture of Ni during high-temperature oxidation of NiCr alloys

Journal Article · Fri Jul 11 00:00:00 EDT 2025 · Applied Surface Science

DOI:https://doi.org/10.1016/j.apsusc.2025.164030· OSTI ID:3015864

^[1]; Zhu, Yuhang ^[1]; Wan, Xintian ^[2]; Liu, Yujing ^[3]; ^[1]; ^[4]

Xiangtan University (China)
No.1 Middle School of Xiangtan County (China)
Baoji Xigong Titanium Alloy Products Co., Ltd. (China)
State University of New York, Binghamton, NY (United States)

The formation of precipitated phases of less reactive metals within an oxide scale during alloy oxidation can disrupt its structural integrity, significantly compromising the protective function of the oxide. To better understand this phenomenon, it is crucial to investigate the atomic-level diffusion mechanisms that drive precipitate formation. In this study, we employ first-principles calculations to examine the diffusion and aggregation of Ni atoms across the NiCr/Cr₂O₃ interface during the high-temperature oxidation of NiCr alloys. Our results reveal that, in the absence of Cr vacancies, Ni atoms predominantly remain within the NiCr substrate, with minimal migration toward the Cr₂O₃ layer. However, when Cr vacancies are present at both the NiCr/Cr₂O₃ interface and within the Cr₂O₃bulk, Ni atoms exhibit a strong propensity to migrate from the NiCr substrate into the Cr₂O₃ bulk, where they aggregate into Ni-rich regions with a corundum structure. This study provides valuable atomic-level insights into the diffusion and aggregation of less-reactive metals at the alloy/oxide interface, enhancing our understanding of solute capture and its contribution to the degradation of oxidation resistance in alloys.

View Accepted Manuscript (DOE)

Research Organization:: State University of New York, Binghamton, NY (United States)

Sponsoring Organization:: National Natural Scientific Foundation of China; Postgraduate Scientific Research Innovation Project of Xiangtan University; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: SC0001135

OSTI ID:: 3015864

Journal Information:: Applied Surface Science, Journal Name: Applied Surface Science Vol. 711; ISSN 0169-4332

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

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