Methods for describing the shape of defective nanostructured formations in materials under irradiation

• Дата: 2019
• Автор: Kul’ment’ev, A.I.
• Формат: Стаття
• Мова: English
• Опубліковано: Національний науковий центр «Харківський фізико-технічний інститут» НАН України 2019
• Назва видання: Вопросы атомной науки и техники
• Теми: Computing and modelling systems
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/195154
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: Methods for describing the shape of defective nanostructured formations in materials under irradiation / A.I. Kul’ment’ev // Problems of atomic science and technology. — 2019. — № 3. — С. 129-134. — Бібліогр.: 12 назв. — англ.

Within the framework of the program of using modern computer methods in the task of developing radiation-resistant materials for IV-generation reactors, several methods for describing the form of local atomic segregations or compact radiation defects of the nanometer range have been considered. A numerical method for measuring the shape of an arbitrary atomic formation possessing a well-defined external boundary is proposed. The shape of the sequence of equilibrium clusters is measured, the interaction of the particles in which is described by the Lennard-Jones potential. It is shown that the proposed method correctly reproduces the oscillations of size effects and the sequence of magic numbers for these clusters. The possibility of replacing geometric moments by the moments of Zernike 3D functions is considered. Such a replacement allows us to get rid of the ill-posed nature of the inverse problem in the transition from the source space of clusters form to the space of their descriptors.