DFT calculations to study hydrogen localization and diffusion in disordered bcc Ti-V-Cr alloys

Olga Bavrina, Marina Shelyapina, Daniel Fruchart, Nikola Novakovic

Research output

1 Citation (Scopus)

Abstract

Here we report on the results of our theoretical study of hydrogen localization and motion in disordered bcc Ti-V-Cr alloys. The calculations have been carried out within a DFT supercell approach for a certain composition, namely Ti0.33V0.27Cr0.4 for H/M = 1/32. It was found that hydrogen is localized in highly distorted tetrahedral sites formed by different metal species. H atoms are displaced towards titanium. The estimation of the hydrogen diffusion parameters provides the activation energy value of 0.126 eV and the diffusion coefficient at 294 K equal to 1.9 ×10 -10 m/s 2 that is in good agreement with available experimental data.

Original languageEnglish
Title of host publication21st International Conference on Solid Compounds of Transition Elements, SCTE 2018
EditorsE. Bauer, H. Muller, D. Fruchart, H. Michor
PublisherTrans Tech Publications Ltd
Pages205-211
ISBN (Print)9783035713022
DOIs
Publication statusPublished - 2019
EventThe 21st International Conference on Solid Compounds of Transition Elements - Вена
Duration: 25 Mar 201829 Mar 2018

Publication series

NameSolid State Phenomena
Volume289
ISSN (Print)1662-9779

Conference

ConferenceThe 21st International Conference on Solid Compounds of Transition Elements
Abbreviated titleSCTE-2018
CountryAustria
CityВена
Period25/03/1829/03/18

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Scopus subject areas

  • Condensed Matter Physics
  • Metals and Alloys
  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)

Cite this

Bavrina, O., Shelyapina, M., Fruchart, D., & Novakovic, N. (2019). DFT calculations to study hydrogen localization and diffusion in disordered bcc Ti-V-Cr alloys. In E. Bauer, H. Muller, D. Fruchart, & H. Michor (Eds.), 21st International Conference on Solid Compounds of Transition Elements, SCTE 2018 (pp. 205-211). (Solid State Phenomena; Vol. 289). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/SSP.289.205