Core electron level shifts in zirconium induced by vacancy, helium and hydrogen; Computational Materials Science; Vol. 153

Core electron level shifts in zirconium induced by vacancy, helium and hydrogen; Computational Materials Science; Vol. 153

Dettagli Bibliografici
Parent link:Computational Materials Science
Vol. 153.— 2018.— [P. 176–182]
Enti autori: Национальный исследовательский Томский политехнический университет Инженерная школа ядерных технологий Отделение экспериментальной физики, Национальный исследовательский Томский политехнический университет Школа базовой инженерной подготовки Отделение естественных наук
Altri autori: Svyatkin L. A. Leonid Aleksandrovich, Lopatina O. V. Oksana Valerievna, Chernov I. P. Ivan Petrovich, Koroteev Yu. M. Yuri Mikhailovich
Riassunto:Title screen
The paper presents a first-principle calculation of the influence of lattice defects (a hydrogen atom, a vacancy and a helium-in-vacancy complex) and their concentration on the core electron binding energies in zirconium atoms. It is shown that the formation of a vacancy or a helium-in-vacancy complex causes core-level shifts of Zr atoms to lower binding energies. Hydrogen dissolution leads to core-level shifts to both lower and higher binding energies. Besides, the effects of electron density redistribution in zirconium (due to the appearance of the defect and, as a consequence, the change of the crystal volume and the lattice relaxation around the defect) on the core electron binding energies are studied.
Режим доступа: по договору с организацией-держателем ресурса
Lingua:inglese
Pubblicazione: 2018
Soggetti:
электронный ресурс
труды учёных ТПУ
binding energy
core-level shift
charge transfer
hydrogen
helium
vacancy
энергия связи
заряд
водород
гелий
вакансии
Accesso online:https://doi.org/10.1016/j.commatsci.2018.06.034
Natura: Elettronico Capitolo di libro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=660570

Documenti analoghi

Documenti analoghi