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HomeSolid State PhenomenaSolid State Phenomena Vol. 289DFT Calculations to Study Hydrogen Localization...

DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys

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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/s² that is in good agreement with available experimental data.

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Solid Compounds of Transition Elements III

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Solid State Phenomena (Volume 289)

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205-211

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https://doi.org/10.4028/www.scientific.net/SSP.289.205

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Online since:

April 2019

Authors:

Olga O. Bavrina, Marina G. Shelyapina*, Daniel Fruchart, Nikola Novaković

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DFT Calculations, Disordered Alloys, Hydrogen Diffusion, Hydrogen Site Solubility, Metal-Hydrogen Systems

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© 2019 Trans Tech Publications Ltd. All Rights Reserved

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