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Effects of aluminum diffusion on the adhesive behavior of the Ni(111)/Cr2O3(0001) interface: First principle study.

Authors :
Hui, Liu
Yuping, Li
Caili, Zhang
Nan, Dong
Aidong, Lan
HongFei, Li
Hongbiao, Dong
Peide, Han
Source :
Computational Materials Science. Oct2013, Vol. 78, p116-122. 7p.
Publication Year :
2013

Abstract

Highlights: [•] Five Ni(111)/Cr2O3(0001) models were studied by using first-principles method. [•] O-terminated Cr2O3(0001) slabs is more active than Cr-terminated slabs. [•] Al atoms in Ni slab would diffuse into Cr2O3 slabs. [•] The Ni/Al2O3/Cr2O3 structure has better stability than that of Ni/Cr2O3. [Copyright &y& Elsevier]

Details

Language :
English
ISSN :
09270256
Volume :
78
Database :
Academic Search Index
Journal :
Computational Materials Science
Publication Type :
Academic Journal
Accession number :
89339815
Full Text :
https://doi.org/10.1016/j.commatsci.2013.05.037