Hydrogen Diffusion in Doped and Undoped [alpha]-Ti: An Ab-Initio Investigation

Hydrogen Diffusion in Doped and Undoped [alpha]-Ti: An Ab-Initio Investigation

Dettagli Bibliografici
Parent link:AIP Conference Proceedings
Vol. 1783 : Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016.— 2016.— [020218, 4 p.]
Autore principale: Spiridonova T. I. Tatjyana Igorevna
Ente Autore: Национальный исследовательский Томский политехнический университет (ТПУ)
Riassunto: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
Pubblicazione: 2016
Soggetti:
электронный ресурс
труды учёных ТПУ
диффузия
водород
примеси
переходные металлы
сплавы
механические свойства
конструкционные материалы
термопластичность
Accesso online:http://dx.doi.org/10.1063/1.4966512
Natura: Elettronico Capitolo di libro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=652809

Documenti analoghi

Documenti analoghi