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Information × Registration Number 0213U002067, 0112U005680 , R & D reports Title Studying processes of microstructure transformations in materials under susteined irradiation in the framework of multiscale modeling. popup.stage_title Head Kharchenko Vasyl Olegovych, Доктор фізико-математичних наук Registration Date 14-01-2013 Organization Applied Physics Institute NAS of Ukraine popup.description2 The consistent description of microstructure transformation in systems that are in highly non-equilibrium conditions caused by irradiation has been developed. In the framework of ab-initio calculations the crystal and electronic structures for the zirconium alloys with increased content of niobium were studied. Energy spectra, density of states and density of electronic states were obtained. The method of molecular dynamics has been used to study the formation of the surface structures of a single crystal Zr during irradiation. Within the multiscale modeling approach we have discussed the processes of the surface structures of nano-size scale during ion beam sputtering. Developed multiscale approach was applied to study the processes of silicon sputtering by argon ions. We have defined the phase diagram that illustrates the different types of nano-size structures on the silicon surface. The dynamics of the formation of adsorbat islands which includes a condition of permanent motion of particles with a terminal velocity at the initial stage and diffusion kinetics on the final one was studied. We have found that stabilization of nano-structures in this class of reaction models is achieved by nonequilibrium chemical reactions. It is shown that during the evolution of the system, structure selection processes are realized. Product Description popup.authors Вернигора Ірина Василівна Кохан Сергій Васильович Лисенко Ірина Олегівна Харченко Василь Олегович popup.nrat_date 2020-04-02 Close