Abstract

GONZALEZ, Juan Manuel et al. Influence of Si Atoms Insertion on the Formation of the Ti-Si-N Composite by DFT Simulation. ing.cienc. [online]. 2016, vol.12, n.23, pp.11-23. ISSN 1794-9165.  https://doi.org/10.17230/ingciencia.12.23.1.

Abstract Using Density Functional Theory (DFT) SiN and T iN structures were simulated, in order to study the influence of the silicon atoms insertion in the T iN lattice placed on interstitial and substitutional positions in a face centered cubic (FCC) crystalline lattice. Results showed that the SiN − FCC structure is pseudo-stable; meanwhile the tetragonal struc- ture is stable with ceramic behavior. The T iN − FCCstructure is stable with ceramic behavior similar to SiN − T etragonal. 21% silicon atoms insertion in interstitial positions showed high induced deformation, high polarization and Si− N bond formation, indication an amorphous transi- tion that could lead to the production of a material composed from T iN grains or nano-grains embedded in a Si − N amorphous matrix. When including 21% of silicon atoms, substituting titanium atoms, the distribu- tion showed higher stability that could lead to the formation of different phases of the stoichiometric Ti₁ −_x Si_xN_ycompound.

Keywords : density functional theory; crystalline structure; nano-composite; silicon; thin films; coatings.

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