First-principles insights into chromium-induced oxide phases in NiO

Journal Article · Wed Jan 21 00:00:00 EST 2026 · Physical Chemistry Chemical Physics

DOI:https://doi.org/10.1039/D5CP04239A· OSTI ID:3015819

Peng, Xiao ^[1]; Chen, Jianmin ^[1]; Yan, Xin ^[1]; Wu, Wentao ^[2]; Zhu, Wang ^[1]; Cai, Canying ^[1]; Liu, Yujing ^[3]; Zhou, Guangwen ^[4]

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1. Xiangtan University (China)
2. Changjun High School of Changsha City (China)
3. Baoji Xigong Titanium Alloy Products Co., Ltd (China)
4. State University of New York, Binghamton, NY (United States)

The high-temperature oxidation of Ni–Cr alloys leads to complex oxide scales comprising Ni(Cr)O solid solutions, NiCr₂O₄ spinel, and Cr₂O₃ corundum within the NiO matrix. Understanding the atomic-scale mechanisms of Cr segregation and precipitate formation is crucial for enhancing oxidation resistance. Here, we employ density functional theory calculations to investigate Cr behavior on NiO(100), (110), and (111) surfaces and in the bulk. Our results reveal that isolated Cr atoms preferentially segregate to the surfaces, stabilizing Ni(Cr)O solid solutions via strong Cr–O bonding, whereas Cr pairs and clusters favor subsurface migration and bulk aggregation, promoting nucleation of NiCr₂O₄ and Cr₂O₃ phases. These findings elucidate a size-dependent segregation mechanism linking Cr coordination environments to oxide phase evolution. This atomic-scale insight informs strategies to tailor oxide microstructures and enhance the high-temperature oxidation resistance of Ni–Cr alloys.

• Research Organization: State University of New York, Binghamton, NY (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
• Grant/Contract Number: SC0001135
• OSTI ID: 3015819
• Journal Information: Physical Chemistry Chemical Physics, Journal Name: Physical Chemistry Chemical Physics; ISSN 1463-9076; ISSN 1463-9084
• Publisher: Royal Society of Chemistry (RSC)
• Country of Publication: United States
• Language: English

Related Subjects

Chromium Segregation
Density Functional Theory
High Temperature Oxidation
Ni-Cr alloys
Oxide Phase Formation