Особенности взаимодействия кислорода с вакансиями в решетках хрома и альфа-циркония: расчет из первых принципов
| 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 |
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| 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 |
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2025
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| 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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| 200 | 1 | |a Особенности взаимодействия кислорода с вакансиями в решетках хрома и альфа-циркония: расчет из первых принципов |d Features of oxygen interaction with vacancies in chromium and alpha-zirconium lattices: calculation based on first principles |f А. А. Полищук, Д. Б. Врублевский |g науч. рук. Л. А. Святкин |z eng | |
| 300 | |a Заглавие с экрана | ||
| 320 | |a Список литературы: 3 назв | ||
| 330 | |a 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 | ||
| 336 | |a Текстовый файл | ||
| 461 | 1 | |0 682243 |t Перспективы развития фундаментальных наук |l Prospects of Fundamental Sciences Development |o сборник научных трудов XХII Международной конференции студентов, аспирантов и молодых ученых, г. Томск, 22-25 апреля 2025 |9 682243 |c Томск |n Изд-во ТПУ |f Национальный исследовательский Томский политехнический университет ; под ред. И. А. Курзиной [и др.] | |
| 463 | 1 | |0 682245 |9 682245 |t Т. 1 : Физика |d 2025 |u conference_tpu-2025-C21_V1.pdf |v С. 233-235 |l Vol. 1 : Physics | |
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| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a oxygen | |
| 610 | 1 | |a vacancy | |
| 610 | 1 | |a metal | |
| 610 | 1 | |a first-principles calculation | |
| 610 | 1 | |a electron density distribution | |
| 700 | 1 | |a Полищук |b А. А. | |
| 701 | 1 | |a Врублевский |b Д. Б. | |
| 702 | 1 | |a Святкин |b Л. А. |c физик |c доцент Томского политехнического университета, Кандидат физико-математических наук |f 1988- |g Леонид Александрович |4 727 | |
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