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The Electronic and Elastic Properties of Si Atom Doping in TiN: A First-Principles Calculation

School of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China
Author to whom correspondence should be addressed.
Academic Editor: Alessandro Lavacchi
Coatings 2018, 8(1), 4;
Received: 28 August 2017 / Revised: 5 December 2017 / Accepted: 8 December 2017 / Published: 21 December 2017
(This article belongs to the Special Issue Advanced Ceramic Coatings and Interfaces)
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The elastic properties and electronic structure of interfaces in Ti–Si–N nanocomposite films were calculated using first principles based on density functional theory (DFT). The results showed that the mechanical moduli of the single-substitution interface (1Si–6N) were higher than those of the double-substitution interface and interstitial interface (1Si–4Ti4N). The single-substitution interface (1Si–6N) was revealed to be characterized as the more elastically isotropic structure in different directions, whereas the Young’s moduli significantly varied in different directions in the interstitial interface (1Si–4Ti4N). The electronic structures of interfaces indicated that the structures were conductors with intersecting bands. Strongly delocalized d states of titanium and silicon ions were spread over a wide region of about 10–12 eV and were strongly hybridized with the nitrogen 2p states. The overall appearance of the calculated cross-sections of the electron density difference changed drastically. View Full-Text
Keywords: Ti–Si–N; elastic properties; electronic structure; ab initio study Ti–Si–N; elastic properties; electronic structure; ab initio study

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Ren, Y.; Gao, X.; Zhang, C.; Liu, X.; Sun, S. The Electronic and Elastic Properties of Si Atom Doping in TiN: A First-Principles Calculation. Coatings 2018, 8, 4.

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