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Title | Comparative first-principles molecular dynamics study of TiN(001)/SiN/TiN(001) and TiN(001)/SiC/TiN(001) interfaces in superhard nanocomposites |
Authors |
Ivashchenko, V.
Veprek, S. Shevchenko, V. |
ORCID | |
Keywords | |
Type | Conference Papers |
Date of Issue | 2011 |
URI | http://essuir.sumdu.edu.ua/handle/123456789/20546 |
Publisher | Видавництво СумДУ |
License | |
Citation | Ivashchenko, V. Comparative first-principles molecular dynamics study of TiN(001)/SiN/TiN(001) and TiN(001)/SiC/TiN(001) interfaces in superhard nanocomposites [Текст] / V. Ivashchenko, S. Veprek, V. Shevchenko // Nanomaterials: applications & properties. Proceedings : 1-st International conference, Alushta, Crimea, 27-30 Semptember 2011 / Edited by: A. Pogrebnjak, T. Lyutyy, S. Protsenko. - Sumy : Sumy State University, 2011. - V.1, P.І. - C. 38-45. |
Abstract |
Heterostructures TiN(001)/SiN/TiN(001) and TiN(001)/SiC/TiN(001), with one
monolayer (ML) of interfacial SiN and SiC, respectively, inserted between five monolayer
thick B1-TiN, were investigated using first-principles quantum molecular dynamics
(QMD) calculations. The temperature dependent QMD simulations at 300 K in
combination with subsequent variable-cell structural relaxation revealed that the
TiN(001)/SiN/TiN(001) interface exists as pseudomorphic B1-SiN layer only at 0 K,
and as a superposition of distorted octahedral SiN6 and tetrahedral SiN4 units aligned
along the (110) direction at a finite temperature. Thus, at 300 K, the interfacial layer is
not epitaxial. Instead it consists of aggregates of the B1-SiN-like and Si3N4-like distorted
clusters. However, in the the TiN(001)/SiC/TiN(001) heterostructures, the interfacial
layer remains epitaxial B1-SiC at 0 K as well as at 300 K, with only a small shift of
nitrogen atoms on both sides of the interface towards the silicon atoms. A comparison
with the results obtained by earlier "static" ab initio DFT calculations at 0 K shows the
great advantage of the QMD calculations that allow us to reveal structural reconstructions
caused by thermal activation.
When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/20546 |
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