1. The tensile properties and fracture of the Ni/Cr2O3 interface: First principles simulation
- Author
-
Li Hongfei, Zhang Caili, Dong Nan, Liu Hui, Dong Hongbiao, Han Peide, and Li Yuping
- Subjects
Materials science ,General Computer Science ,Tensile fracture ,Interface (Java) ,Metallurgy ,General Physics and Astronomy ,Charge density ,General Chemistry ,Computational Mathematics ,Atomic configuration ,Mechanics of Materials ,Ultimate tensile strength ,Fracture (geology) ,General Materials Science ,Deformation (engineering) ,Composite material ,Tensile testing - Abstract
The tensile fracture processes of O-terminated Ni(1 1 1)/Cr2O3(0 0 0 1) interface were investigated using first-principles method. The simulation presents the strain–stress relationship, the Ni deformation and the propagation of crack tip. Atomic configuration and charge density indicate the softer Ni layers deform larger than the harder Cr2O3 layers and that fracture occurs along the metal–oxide interface. The process of bond breaking was also elucidated.
- Published
- 2014