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• W2989348513 endingPage "100743" @default.
• W2989348513 startingPage "100743" @default.
• W2989348513 abstract "Al4C3 is likely to generate on the interface of SiC reinforced aluminum- and magnesium-matrix composites. In order to clarify the interfacial properties and heterogeneous nucleation of Al4C3 on SiC(1 1 1) substrate, the interfacial adhesion, electronic structure, and bonding nature of SiC(1 1 1)/Al4C3(0 0 0 1) are investigated by using density functional theory (DFT) calculations. Considering different stacking sites (top, center, and hollow sites) and different surface terminations (Si- and C-terminated SiC(1 1 1); Al- and C-terminated Al4C3(0 0 0 1)), totally twelve different interface models are examined in the present work. The calculated interfacial adhesion work suggests top-site stacked Si/C- and C/Al-terminated models are more stable. By comparing different cleaving planes, the interfacial weak point is confirmed on the Al4C3(0 0 0 1) side for the both cases. The valence electron density and partial density of states (PDOS) are also analyzed. The interfacial bonding mainly comes from p orbital hybridizations of C-Si and Al-C atom pairs on shallow energy level (−6 eV to Fermi level), and on the deeper energy level (less than −6 eV), the s electrons will partly contribute to the bonding. The epitaxial stacking style is confirmed on the both interfaces, and epitaxial nucleation and growth of Al4C3 on SiC(1 1 1) substrate could also be identified." @default.
• W2989348513 created "2019-11-22" @default.
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• W2989348513 date "2019-12-01" @default.
• W2989348513 modified "2023-10-16" @default.
• W2989348513 title "Theoretical investigation on SiC(1 1 1)/Al4C3(0 0 0 1) interface using density functional theory calculations" @default.
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• W2989348513 doi "https://doi.org/10.1016/j.mtcomm.2019.100743" @default.
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