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- W4386375113 abstract "Since a nanometer-thick carbide layer will be indispensably produced on diamond to ensure wettability with metallic parts, the interfacial properties of diamond/carbide directly affect the service performance of diamond devices. Herein, first-principles calculations were performed to investigate the interfacial properties and tensile responses of diamond(001)/TiC(111) interfaces. Taking into account Ti- and C-termination of TiC(111), and interfacial stacking of hollow- and top-site, four interface models were established. The results showed that Ti-termination could only be stacked by hollow-site. The analysis of energy and electronic structure suggested that hollow-site or C-termination favored to produce a more stable interface, attributing to stronger interfacial CC covalent bonds and even the additional ionic attraction from Ti atoms, which enhanced the bonding strength significantly. Furthermore, the tensile simulations indicated cleavage always ignited from TiC bonds, of which along the interface for Ti-termination and within the TiC for C-termination. Growing C-terminated TiC could greatly improve interfacial stability, but at the expense of mechanical strength. This owed to the homogenization of C-termination by diamond surface. The results provided an atomic insight to characterize the structure and bonding of diamond/TiC interfaces, laying the foundation for developing high-performance diamond devices." @default.
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- W4386375113 date "2023-12-01" @default.
- W4386375113 modified "2023-10-01" @default.
- W4386375113 title "Adhesive and tensile properties of diamond(001)/TiC(111) interfaces: A first-principles investigation" @default.
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- W4386375113 doi "https://doi.org/10.1016/j.ijrmhm.2023.106397" @default.
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