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First-principles insights into chromium-induced oxide phases in NiO
Xiao Peng1,2, Jianmin Chen1,2, Xin Yan1,2
1School of Materials Science and Engineering, Xiangtan University, Xiangtan, 411105, China. cycai@xtu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|February 4, 2026
Summary
Chromium (Cr) segregation in nickel oxide (NiO) scales on Ni-Cr alloys depends on Cr atom clustering. Understanding these atomic mechanisms enhances high-temperature oxidation resistance.
Area of Science:
- Materials Science
- Surface Science
- Computational Materials Science
Background:
- High-temperature oxidation of Ni-Cr alloys forms complex oxide scales.
- Understanding chromium (Cr) segregation and precipitate formation is key to improving oxidation resistance.
Purpose of the Study:
- Investigate atomic-scale mechanisms of Cr behavior on NiO surfaces and in the bulk.
- Elucidate the link between Cr coordination and oxide phase evolution.
Main Methods:
- Density functional theory (DFT) calculations were used.
- Investigated Cr behavior on NiO(100), (110), and (111) surfaces and in the bulk.
Main Results:
- Isolated Cr atoms segregate to NiO surfaces, stabilizing Ni(Cr)O solid solutions via Cr-O bonding.
- Cr pairs and clusters migrate to the subsurface and aggregate in the bulk.
- This promotes the nucleation of NiCr2O4 spinel and Cr2O3 corundum phases.
Conclusions:
- A size-dependent Cr segregation mechanism influences oxide scale formation.
- Atomic-scale insights guide strategies for enhancing Ni-Cr alloy oxidation resistance.
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