Конференції

First-principles Quantum Molecular Dynamics Study of TixZr1-xN(111)/SiNy Heterostructures

 
S.Veprek,
 
А.Погребняк
 

Інститут проблем матеріалознавства ім. І. М. Францевича НАН України , вул. Кржижановського 3, Київ, 03142, Україна
Prceedings of the International Conference “Nanomaterials: Applications and Properties” Crimea, Ukraine, September 17-22, 2012, 2012, Т.1, #3
http://www.materials.kiev.ua/article/1635

Анотація

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.


КВАНТОВА МОЛЕКУЛЯРНА ДИНАМІКА, НАНОШАРОВІ ПОКРИТТЯ, ПЕРШОПРИНЦИПНЕ ДОСЛІДЖЕННЯ