First-Principles Quantum Molecular Dynamics Study of TixZr1-xN(111)/SiNy Heterosrtructures

Pohrebniak, Oleksandr Dmytrovych; Ivashchenko, V.; Veprek, S.

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Title	First-Principles Quantum Molecular Dynamics Study of TixZr1-xN(111)/SiNy Heterosrtructures
Authors	Pohrebniak, Oleksandr Dmytrovych Ivashchenko, V. Veprek, S.
ORCID	http://orcid.org/0000-0002-9218-6492
Keywords	Ti-Zr-N/SiNx Nanolayered Coatings Interface First-Principles Investigation Quantum Molecular Dynamics
Type	Conference Papers
Date of Issue	2012
URI	http://essuir.sumdu.edu.ua/handle/123456789/35184
Publisher	Sumy State University
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Citation	Ivashchenko, V. First-Principles Quantum Molecular Dynamics Study of TixZr1-xN(111)/SiNy Heterosrtructures / V. Ivashchenko, S. Veprek, A. D. Pogrebnjak // Nanomaterials: Applications & Properties (NAP-2012) : 2-nd International conference, Alushta, the Crimea, September 17-22, 2012 / Edited by: A. Pogrebnjak. - Sumy : Sumy State University, 2012. - V. 1, No3. - 03PCSI19
Abstract	Heterostructures with 1 monolayer of Si3N4-like Si2N3 interfacial layer between five monolayers thick B1-TixZr1-xN(111), x 1.0, 0.6, 0.4 and 0.0, slabs were investigated by means of first-principles quantum molecular dynamics and structure optimization procedure using the Quantum ESPRESSO code. Slabs consisting of stoichiometric TiN and ZrN and random, as well as segregated B1-TixZr1-xN(111) solutions were considered. The calculations of the B1-TixZr1-xN solid solutions as well as of the heterostructures showed that the pseudo-binary TiN-ZrN system exhibits a miscibility gap. The segregated heterostructures in which the Zr atoms surround the SiyNz interface were found to be most stable. For the Zr-rich heterostructures, the total energy of the random solid solution was lower compared to that of the segregated one, whereas for the Ti-rich heterostructures the opposite tendency was observed. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35184
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