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The tensile properties and fracture of the Ni/Cr2O3 interface: First principles simulation AITranslate

Liu Hui; Li Yuping; Zhang Caili; Dong Nan; Li Hongfei; Dong Hongbiao; Han Peide;
Taiyuan University of Technology; Taiyuan University of Technology; Taiyuan University of Technology; Taiyuan University of Technology; Taiyuan University of Technology; University of Leicester; Taiyuan University of Technology
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Publisher: Elsevier
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Abstract AITranslate

Highlights • Tensile process of Ni/Cr2O3 was investigated using first-principles method. • The softer Ni layers deform larger than the harder Cr2O3 layers. • Fracture occurs along the metal–oxide interface. 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. Graphical abstract Download : Download full-size image

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.066

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Citation Information:

Highlights • Tensile process of Ni/Cr2O3 was investigated using first-principles method. • The softer Ni layers deform larger than the harder Cr2O3 layers. • Fracture occurs along the metal–oxide interface. 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. Graphical abstract Download : Download full-size image

quote

GB/T 7714-2015 [1] Liu Hui, Li Yuping, Zhang Caili, et al. Computational Materials Science, 2014(82). DOI:10.1016/j.commatsci.2013.09.066.
MLA [1] Liu Hui, et al., Computational Materials Science, no. 82, 2014, https://doi.org/10.1016/j.commatsci.2013.09.066.
APA [1] Liu Hui, Li Yuping, Zhang Caili, Dong Nan, Li Hongfei, Dong Hongbiao, & Han Peide. (2014). Computational Materials Science(82). https://doi.org/10.1016/j.commatsci.2013.09.066
IEEE [1] Liu Hui, Li Yuping, Zhang Caili, Dong Nan, Li Hongfei, Dong Hongbiao, and Han Peide, Computational Materials Science, no. 82, 2014, doi: 10.1016/j.commatsci.2013.09.066.