TY - JOUR
T1 - Understanding the surface adsorption and oxidation of cubic Cr0.5Al0.5N by first-principles calculations
AU - Zhu, Longpeng
AU - Wang, Jiong
AU - Dong, Chenchen
AU - Shang, Shun Li
AU - Du, Yong
AU - Liu, Zi Kui
AU - Zhang, Shu Yan
N1 - Funding Information:
The financial supports from the National Key Research and Development Program of China (Materials Genome Initiative) [grant number 2017YFB0701700], the National Natural Science Foundation for Youth of China [grant number 51601228], the Program for Guangdong Introducing Innovative and Entrepreneurial Teams [grant number 2016ZT06G025] and Guangdong Natural Science Foundation [grant number 2017B030306014] are greatly acknowledged. First-principles calculations were partially carried out at the High Performance Computing of Central South University.
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2021/8
Y1 - 2021/8
N2 - 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.
AB - 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.
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U2 - 10.1016/j.commatsci.2021.110518
DO - 10.1016/j.commatsci.2021.110518
M3 - Article
AN - SCOPUS:85105353213
SN - 0927-0256
VL - 196
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 110518
ER -