Core electron level shifts in zirconium induced by vacancy, helium and hydrogen

Core electron level shifts in zirconium induced by vacancy, helium and hydrogen

Bibliographic Details
Parent link:	Computational Materials Science Vol. 153.— 2018.— [P. 176–182]
Corporate Authors:	Национальный исследовательский Томский политехнический университет Инженерная школа ядерных технологий Отделение экспериментальной физики, Национальный исследовательский Томский политехнический университет Школа базовой инженерной подготовки Отделение естественных наук
Other Authors:	Svyatkin L. A. Leonid Aleksandrovich, Lopatina O. V. Oksana Valerievna, Chernov I. P. Ivan Petrovich, Koroteev Yu. M. Yuri Mikhailovich
Summary:	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
Published:	2018
Subjects:	электронный ресурс труды учёных ТПУ binding energy core-level shift charge transfer hydrogen helium vacancy энергия связи заряд водород гелий вакансии
Online Access:	https://doi.org/10.1016/j.commatsci.2018.06.034
Format:	Electronic Book Chapter
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=660570

Internet

https://doi.org/10.1016/j.commatsci.2018.06.034