Electronic structures of the Zr-He, Zr-H, and Zr-He-H systems; Physics of the Solid State; Vol. 57, iss. 9
| Parent link: | Physics of the Solid State: Scientific Journal Vol. 57, iss. 9.— 2015.— [P. 1719-1725] |
|---|---|
| Ente Autore: | |
| Altri autori: | , , , |
| Riassunto: | 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 |
| Lingua: | inglese |
| Pubblicazione: |
2015
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| Serie: | Metals |
| Soggetti: | |
| Accesso online: | http://dx.doi.org/10.1134/S106378341509022X |
| Natura: | Elettronico Capitolo di libro |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=644420 |
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| 200 | 1 | |a Electronic structures of the Zr-He, Zr-H, and Zr-He-H systems |f O. V. Lopatina [et al.] | |
| 203 | |a Text |c electronic | ||
| 225 | 1 | |a Metals | |
| 300 | |a Title screen | ||
| 320 | |a [References: p. 1724-1725 (13 tit.)] | ||
| 330 | |a 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. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Physics of the Solid State |o Scientific Journal | ||
| 463 | |t Vol. 57, iss. 9 |v [P. 1719-1725] |d 2015 | ||
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| 701 | 1 | |a Svyatkin |b L. A. |c physicist |c Associate Professor of Tomsk Polytechnic University, Candidate of Physical and Mathematical Sciences |f 1988- |g Leonid Aleksandrovich |3 (RuTPU)RU\TPU\pers\34216 |9 17747 | |
| 701 | 1 | |a Koroteev |b Yu. M. |c physicist |c programming specialist at Tomsk Polytechnic University |f 1959- |g Yuri Mikhailovich |3 (RuTPU)RU\TPU\pers\30447 | |
| 701 | 1 | |a Chernov |b I. P. |c Doctor of Physical and Mathematical Sciences (DSc), Professor of the Department of General Physics of Tomsk Polytechnic University (TPU) |f 1935- |g Ivan Petrovich |3 (RuTPU)RU\TPU\pers\30202 |9 14596 | |
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