Hydrogen Diffusion in Doped and Undoped [alpha]-Ti: An Ab-Initio Investigation; AIP Conference Proceedings; Vol. 1783 : Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016

Hydrogen Diffusion in Doped and Undoped [alpha]-Ti: An Ab-Initio Investigation; AIP Conference Proceedings; Vol. 1783 : Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016

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Parent link:AIP Conference Proceedings
Vol. 1783 : Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016.— 2016.— [020218, 4 p.]
Hlavní autor: Spiridonova T. I. Tatjyana Igorevna
Korporativní autor: Национальный исследовательский Томский политехнический университет (ТПУ)
Shrnutí:Title screen
The projector augmented wave method within the density functional theory is used for calculation of the hydrogen diffusion paths in [alpha]-Ti. It is shown that the indirect mechanism of hydrogen diffusion between octahedral sites through a tetrahedral interstitial is more preferable than the direct path in the basal plane. In spite of that the lowest energy barrier of 0.1 eV is found between the tetrahedral sites along the c axis, this path is only a part of more complex path and a hydrogen atom can only oscillate between these positions. The influence of substitutional impurities on the main barriers is discussed.
Режим доступа: по договору с организацией-держателем ресурса
Jazyk:angličtina
Vydáno: 2016
Témata:
электронный ресурс
труды учёных ТПУ
диффузия
водород
примеси
переходные металлы
сплавы
механические свойства
конструкционные материалы
термопластичность
On-line přístup:http://dx.doi.org/10.1063/1.4966512
Médium: Elektronický zdroj Kapitola
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=652809

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