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Fizika Tverdogo Tela, 2017, Volume 59, Issue 10, Pages 1875–1878
DOI: https://doi.org/10.21883/FTT.2017.10.44952.035
(Mi ftt9415)
 

This article is cited in 5 scientific papers (total in 5 papers)

Metals

Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data

O. O. Bavrina, M. G. Shelyapina

Saint Petersburg State University
Full-text PDF (150 kB) Citations (5)
Abstract: Ti–V–Cr alloys are hydrogen storage materials, but their characteristics, which are important for practical applications, depend strongly on composition. The search for an optimal composition with given characteristics requires the support of theoretical calculations of the electronic structure of alloys and their hydrides. In this paper, the interstitial energy and energy of hydrogen dissolution in the hydride of a ternary disordered Ti$_{0.33}$V$_{0.27}$Cr$_{0.4}$H$_{1.75}$ alloy with a face-centered cubic lattice were calculated within the framework of the density functional theory using the pseudopotential method. The deviation of the dissolution energy distribution from the Gaussian distribution is shown. Based on the data obtained for a particular hydride, the energy distributions of hydrogen dissolution in a number of hydrides of alloys (Ti$_{0.8}$Cr)$_{1-x}$V$_{x}$ with $x$ = 0.9, 0.8, 0.7, and 0.6 have been derived. A correlation was found between the theoretically calculated width of the energy distribution of hydrogen dissolution and the experimental slope of the pressure “plateau”.
Received: 13.02.2017
English version:
Physics of the Solid State, 2017, Volume 59, Issue 10, Pages 1895–1899
DOI: https://doi.org/10.1134/S1063783417100043
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: O. O. Bavrina, M. G. Shelyapina, “Energy of hydrogen dissolution in FCC hydrides of disordered Ti–V–Cr alloys according to density functional theory data”, Fizika Tverdogo Tela, 59:10 (2017), 1875–1878; Phys. Solid State, 59:10 (2017), 1895–1899
Citation in format AMSBIB
\Bibitem{BavShe17}
\by O.~O.~Bavrina, M.~G.~Shelyapina
\paper Energy of hydrogen dissolution in FCC hydrides of disordered Ti--V--Cr alloys according to density functional theory data
\jour Fizika Tverdogo Tela
\yr 2017
\vol 59
\issue 10
\pages 1875--1878
\mathnet{http://mi.mathnet.ru/ftt9415}
\crossref{https://doi.org/10.21883/FTT.2017.10.44952.035}
\elib{https://elibrary.ru/item.asp?id=30108711}
\transl
\jour Phys. Solid State
\yr 2017
\vol 59
\issue 10
\pages 1895--1899
\crossref{https://doi.org/10.1134/S1063783417100043}
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  • This publication is cited in the following 5 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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