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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.