First-principles calculation on β-SiC(111)/α-WC(0001) interface
- State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072 (China)
The α-WC(0001) surface and β-SiC(111)/α-WC(0001) interface were studied by first-principles calculation based on density functional theory. It is demonstrated that the α-WC(0001) surface models with more than nine atom-layers exhibit bulk-like interior, wherein the surface relaxations localized within the top three layers are well converged. Twenty-four specific geometry models of SiC/WC interface structures with different terminations and stacking sites were chosen. The calculated work of adhesion and interface energy suggest that the most stable interface structure has the C-C bonding across the interface, yielding the largest work of adhesion and the lowest interface energy. Moreover, the top-site stacking sequence is preferable for the C/C-terminated interface. The effects of the interface on the electronic structures of the C/C-terminated interfaces are mainly localized within the first and second layers of the interface. Calculations of the work of adhesion and interface energy provide theoretical evidence that the mechanical failure may initiate at the interface or in SiC but not in WC.
- OSTI ID:
- 22304122
- Journal Information:
- Journal of Applied Physics, Vol. 115, Issue 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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