Особенности взаимодействия кислорода с вакансиями в решетках хрома и альфа-циркония: расчет из первых принципов; Перспективы развития фундаментальных наук; Т. 1 : Физика

Особенности взаимодействия кислорода с вакансиями в решетках хрома и альфа-циркония: расчет из первых принципов; Перспективы развития фундаментальных наук; Т. 1 : Физика

Bibliographic Details
Parent link:	Перспективы развития фундаментальных наук=Prospects of Fundamental Sciences Development: сборник научных трудов XХII Международной конференции студентов, аспирантов и молодых ученых, г. Томск, 22-25 апреля 2025/ Национальный исследовательский Томский политехнический университет ; под ред. И. А. Курзиной [и др.].— .— Томск: Изд-во ТПУ Т. 1 : Физика.— 2025.— С. 233-235
Main Author:	Полищук А. А. Анатолий Александрович
Other Authors:	Врублевский Д. Б. (научный руководитель), Святкин Л. А. Леонид Александрович
Summary:	Заглавие с экрана In this work was study solid solutions of oxygen in chromium and zirconium, the effect of oxygen on the energy of vacancy formation in these lattices. The binding energy of oxygen, vacancy formation, and energy of formation of oxygen-vacancy complexes, crystal lattice parameters, and electron density distribution were calculated by the pseudopotential method performed in the ABINIT package. The change in the energy of the system during the introduction of defects was studied in order to identify patterns that make it possible to prove the protective properties of the chromium coating on zirconium. The protective properties of the chromium coating were shown based on the negative value of formation energy of the oxygen-vacancy complexes Текстовый файл
Language:	Russian
Published:	2025
Subjects:	труды учёных ТПУ электронный ресурс oxygen vacancy metal first-principles calculation electron density distribution
Online Access:	http://earchive.tpu.ru/handle/11683/132846
Format:	Electronic Book Chapter
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=682425

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