Influence of vacancy on helium interaction with a-Zirconium

Influence of vacancy on helium interaction with a-Zirconium

Detalhes bibliográficos
Parent link:Journal of Physics: Conference Series
Vol. 1989 : Prospects of Fundamental Sciences Development (PFSD 2021).— 2021.— [012039, 6 p.]
Autor principal: Svyatkin L. A. Leonid Aleksandrovich
Autor Corporativo: Национальный исследовательский Томский политехнический университет Инженерная школа ядерных технологий Отделение экспериментальной физики
Outros Autores: Terentjeva D. V. Darjya Vitaljevna, Laptev R. S. Roman Sergeevich
Resumo:Title screen
The first-principle calculations of the interaction between helium and zirconium have been carried out. The main feature of studying such systems is the localization of a He atom in a region near the vacancy in Zr. It has shown that the location of a helium atom in a vacancy vicinity leads to lower formation energy. The calculated density of electron states curves revealed shifts of He 1s state by ~ 0.5 eV towards higher binding energies while located the vacancy vicinity against He-in-vacancy position. Moreover, He 2s states are observed in a region of Zr 4d states from -1.2 to -0.1 eV suggest the hybridization between these states. The crystal orbital Hamilton populations curves have been analyzed to reveal the features of the Zr-He chemical interaction due to the hybridization of He 2s and Zr 4d states.
Publicado em: 2021
Assuntos:
электронный ресурс
труды учёных ТПУ
вакансии
гелий
цирконий
плотность состояний
электронные состояния
химическое взаимодействие
гибридизация
Acesso em linha:https://doi.org/10.1088/1742-6596/1989/1/012039
Formato: Recurso Electrónico Capítulo de Livro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=665365

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