Atomic structure of the Zr–He, Zr–vac, and Zr–vac–He systems: First-principles calculation

Atomic structure of the Zr–He, Zr–vac, and Zr–vac–He systems: First-principles calculation

Bibliographic Details
Parent link:Physics of the Solid State
Vol. 59, iss. 1.— 2017.— [P. 9-15]
Main Author: Lopatina O. V. Oksana Valerievna
Corporate Author: Национальный исследовательский Томский политехнический университет (ТПУ) Физико-технический институт (ФТИ) Кафедра общей физики (ОФ)
Other Authors: Koroteev Yu. M. Yuri Mikhailovich, Chernov I. P. Ivan Petrovich
Summary:Title screen
The ab initio investigations have been performed for the atomic structure of the Zr–He, Zr–vac, and Zr–vac–He systems with concentrations of helium atoms and vacancies (vac) of ~6 at %. A heliuminduced instability of the zirconia lattice has been revealed in the Zr–He system, which disappears with the formation of vacancies. The most preferred positions of impurities in the metal lattice have been determined. The energy of helium dissolution and the excess volume introduced by helium have been calculated. It has been established that the presence of helium in the Zr lattice leads to a significant decrease in the energy of vacancy formation.
Режим доступа: по договору с организацией-держателем ресурса
Language:English
Published: 2017
Subjects:
электронный ресурс
труды учёных ТПУ
атомное строение
гелий
Online Access:http://dx.doi.org/10.1134/S1063783417010218
Format: Electronic Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=654103

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