Understanding the surface adsorption and oxidation of cubic Cr0.5Al0.5N by first-principles calculations

Longpeng Zhu, Jiong Wang, Chenchen Dong, Shun Li Shang, Yong Du, Zi Kui Liu, Shu Yan Zhang

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Bulk and surface properties of oxygen in cubic c-Cr0.5Al0.5N were investigated through first-principles calculations based on density functional theory (DFT) in the present work. It was observed that the (0 0 1) surface of c-Cr0.5Al0.5N terminated with Cr-Al-N is energetically favorable. Calculations of oxygen adsorbed on the (0 0 1) surface show that O is bonding with Cr preferentially instead of Al due to the stronger Cr-O bond strength in comparison with that of Al-O. The difference charge density and electronic density of states indicate that the electrons shared between O and Cr and hybridization between the O-p and Cr-d orbitals contribute to the formation of strong Cr-O bonding on the surface. An oxidation mechanism is proposed, i.e. the Cr-O bond is first established, resulting in the formation of α-Cr2O3, and subsequent incorporation of α-Al2O3 promotes the formation of a mixed (Cr, Al)2O3 scale.

Original languageEnglish (US)
Article number110518
JournalComputational Materials Science
StatePublished - Aug 2021

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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