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Information × Registration Number 0220U104609, 0120U105412 , R & D reports Title Computer-aided design, synthesis and heat transfer properties of silicon nanostructures for energy efficient applications. popup.stage_title Head Kurilyuk Vasyl V., Кандидат фізико-математичних наук Registration Date 23-12-2020 Organization Taras Shevchenko National University of Kyiv popup.description2 Object of research: Silicon nanowires of different morphology under the influence of uniaxial deformation. Purpose: to establish the mechanisms of heat transfer in silicon nanowires of different morphology under the action of uniaxial deformation. Research methods: computer modeling of heat transfer processes in semiconductor nanowires using methods of molecular dynamics and analysis of crystal lattice dynamics. The temperature dependences of the thermal conductivity of silicon and silicon nanowires of different morphology were calculated by the method of nonequilibrium molecular dynamics. It is shown that the empirical potential of the interatomic interaction of Tersoff satisfactorily describes the heat transport properties of silicon under the conditions of external deformation and can be used to model heat transfer processes in stressed silicon nanowires. The coefficient of thermal conductivity and phonon characteristics (density of phonon states, phonon dispersion curves, frequency dependences of the velocity and relaxation time of phonons) of silicon nanowires of different morphology were calculated by means of computer modeling by the method of molecular dynamics. It is shown that the decrease in the thermal conductivity of hollow nanowires relative to the thermal conductivity of solid nanowires is the result of a decrease in the velocity and lifetime of phonons due to scattering on the developed surface of hollow nanowires. Calculations of the deformation effect on the thermal conductivity of silicon nanowires were performed. It is shown that uniaxial stretching causes a decrease in the thermal conductivity of nanowires in the entire temperature range. It is established that the determining factor is the deformation decrease in the relaxation time of phonons with a simultaneous decrease in the propagation velocity of acoustic oscillatory modes.  Product Description popup.authors Dubyk Kateryna V. Semchuk Svyatoslav S. Chornyy Roman М. Shevchenko Viktoriya B. popup.nrat_date 2020-12-23 Close