Electronic structures of the Zr-He, Zr-H, and Zr-He-H systems; Physics of the Solid State; Vol. 57, iss. 9

Electronic structures of the Zr-He, Zr-H, and Zr-He-H systems; Physics of the Solid State; Vol. 57, iss. 9

Detalhes bibliográficos
Parent link:Physics of the Solid State: Scientific Journal
Vol. 57, iss. 9.— 2015.— [P. 1719-1725]
Autor Corporativo: Национальный исследовательский Томский политехнический университет (ТПУ) Физико-технический институт (ФТИ) Кафедра общей физики (ОФ)
Outros Autores: Lopatina O. V. Oksana Valerievna, Svyatkin L. A. Leonid Aleksandrovich, Koroteev Yu. M. Yuri Mikhailovich, Chernov I. P. Ivan Petrovich
Resumo:Title screen
Ab initio calculations of the electronic structures of the Zr–He, Zr–H, and Zr–He–H systemshave been carried out. The effect of impurities of hydrogen and helium on the electronic structure of hpc Zrhas been considered. It has been found that the 1s states form a narrow band below the conduction band bottom of Zr. Unlike helium, hydrogen dissolving in zirconium does not form an additional band but it chips offa band of hybridized metal–hydrogen states from the conduction band bottom of Zr, forming a chemicalbond. It has been revealed that helium forms a weak chemical bond with Zr atom as a result of hybridizationof its 2s states with valence states of Zr. Helium also increases the covalent component of the bond betweenZr atoms in the first coordination sphere.
Режим доступа: по договору с организацией-держателем ресурса
Idioma:inglês
Publicado em: 2015
Colecção:Metals
Assuntos:
электронный ресурс
труды учёных ТПУ
Acesso em linha:http://dx.doi.org/10.1134/S106378341509022X
Formato: Recurso Electrónico Capítulo de Livro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=644420

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