Search academic texts

Information × Registration Number 0218U006121, 0117U003561 , R & D reports Title Multiscale modelling of point defects self-organization in constructional materials at constant radiation. popup.stage_title Head Kharchenko Vasyl Olegovych, Доктор фізико-математичних наук Registration Date 22-03-2018 Organization Applied Physics Institute NAS of Ukraine popup.description2 We develop a sequential approach to the description of microstructural transformations in materials exposed to persistent irradiation. The results of the formation of microstructure of defects in pure zirconium are presented using a multiscale modeling scheme. The structural and electronic properties of a zirconium crystal with a different concentration of isolated vacancies and the energy properties of a crystal with vacancy complexes are studied by using quantum mechanical formalism (first-principles calculations). The dynamics of cascades development in pure zirconium is studied, by varying the energy of the primary knocked atom, its direction of motion and temperature by using molecular dynamics methods. Modeling of processes of redistribution of vacancies and formation of vacancy clusters in zirconium by using the theory of reaction rate theory was carried out and statistical analysis of structural disorder caused by irradiation processes was performed. Product Description popup.authors Баштова Анна Іванівна Лисенко Ірина Олегівна Харченко Василь Олегович Щокотова Ольга Михайлівна popup.nrat_date 2020-04-02 Close