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Information × Registration Number 2112U001458, Article popup.category Thesis Title popup.author popup.publication 01-01-2012 popup.source_user Сумський державний університет popup.source http://essuir.sumdu.edu.ua/handle/123456789/35184 popup.publisher Sumy State University Description 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 popup.nrat_date 2025-05-12 Close