Structure and properties of TiN(111)/Si{sub x}N{sub y}/TiN(111) interfaces in superhard nanocomposites: First-principles investigations
- School of Physics, University of Sydney, Sydney NSW 2006 (Australia)
- Paul Scherrer Institut, WHGA/123, CH-5232 Villigen PSI (Switzerland)
We perform first-principles calculations based on density-functional theory to investigate the role of interfaces in superhard nanocomposites. A prerequisite is clearly knowledge of the detailed atomic structure, which is addressed in the present paper. In particular, we study the relative stability of TiN(111)/Si{sub x}N{sub y}/TiN(111) interfaces, which form in the highly thermally stable nc-TiN/a-Si{sub x}N{sub y} nanocomposites. For nitrogen-rich conditions, the most favorable configurations involve very thin layers of Si, which are purely nitrogen coordinated and tetrahedrally bonded. For increasingly nitrogen-poor conditions, interfaces involving Ti-Si-N, and predominantly octahedral Ti-Si-Ti, bonding are preferred. The atomic geometry and associated electronic structure are discussed for these interfaces, as well as properties of the bulk {alpha}, {beta}, and {gamma} phases of Si{sub 3}N{sub 4}, TiN, and TiSi{sub 2}.
- OSTI ID:
- 20853345
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 74, Issue 3; Other Information: DOI: 10.1103/PhysRevB.74.035402; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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