TY  - CONF
AU  - Bavrina, Olga O.
AU  - Shelyapina, Marina
AU  - Fruchart, Daniel
AU  - Novaković, Nikola
PY  - 2019
UR  - https://www.scientific.net/SSP.289.205
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8363
AB  - 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 Ti 0 . 33 V 0 . 27 Cr 0 . 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.
PB  - Trans Tech Publications Ltd
C3  - Solid State Phenomena
T1  - DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys
VL  - 289
SP  - 205
EP  - 211
DO  - 10.4028/www.scientific.net/SSP.289.205
ER  - 

@conference{
author = "Bavrina, Olga O. and Shelyapina, Marina and Fruchart, Daniel and Novaković, Nikola",
year = "2019",
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 Ti 0 . 33 V 0 . 27 Cr 0 . 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.",
publisher = "Trans Tech Publications Ltd",
journal = "Solid State Phenomena",
title = "DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys",
volume = "289",
pages = "205-211",
doi = "10.4028/www.scientific.net/SSP.289.205"
}

Bavrina, O. O., Shelyapina, M., Fruchart, D.,& Novaković, N.. (2019). DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys. in Solid State Phenomena
Trans Tech Publications Ltd., 289, 205-211.
https://doi.org/10.4028/www.scientific.net/SSP.289.205

Bavrina OO, Shelyapina M, Fruchart D, Novaković N. DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys. in Solid State Phenomena. 2019;289:205-211.
doi:10.4028/www.scientific.net/SSP.289.205 .

Bavrina, Olga O., Shelyapina, Marina, Fruchart, Daniel, Novaković, Nikola, "DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys" in Solid State Phenomena, 289 (2019):205-211,
https://doi.org/10.4028/www.scientific.net/SSP.289.205 . .