Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 175, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2020.109608
Keywords
Beta-silicon carbide/aluminum interface; First-principles investigation; Interfacial stability; Mechanical behavior; Failure mechanism
Categories
Funding
- National Nature Science Foundation of China [51971132, 51501111, 51671129]
- National Key Research and Development Program of China [2018YFB0704400]
- Interdisciplinary Program of Shanghai Jiao Tong University [ZH2018QNA15]
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In this work, the interfacial stability, mechanical behavior and failure mechanism of beta-SiC(1 1 1)/Al(1 1 1) interfaces are systematically investigated by the first-principles simulations based on density functional theory. By stacking the Al(1 1 1) slab with five atom-layers on the beta-SiC(1 1 1) slab with seven atom-layers, C-top, C-center, C-hollow, Si-top, Si-center and Si-hollow interfacial models are established according to their different terminations and stacking sequences. Based on simulated results of interfacial energy, work of adhesion and electron density, the C-top and Si-top models provide the most stable interfacial structures with largest work of adhesion and most stable electronic structure. C-top and Si-top models possess the ultimate tensile strengths of 6.33 and 6.65 GPa, while the tensile strains are separately 10% and 12%. Meanwhile, the tensile interfacial fractures appear in the Al slabs of all six interfacial models. For the C-top and Si-top models, the shear strengths are 5.38 and 5.34 GPa, while the shear strains are 12% and 12% respectively. Moreover, the shear slipping along < 1 <(1)over bar> 0 > directions occur in the Al slabs far from the interface for C-top model and close to the interface for Si-top model. In conclusion, an atomic-scale investigation on interfacial structures and mechanical deformations of beta-SiC/Al interfaces can be brought into light for designing, fabricating and processing new ceramic/metal composites.
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