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DFT calculations to study hydrogen localization and diffusion in disordered bcc Ti-V-Cr alloys. / Bavrina, Olga; Shelyapina, Marina; Fruchart, Daniel; Novakovic, Nikola.

21st International Conference on Solid Compounds of Transition Elements, SCTE 2018. ed. / E. Bauer; H. Muller; D. Fruchart; H. Michor. Trans Tech Publications Ltd, 2019. p. 205-211 (Solid State Phenomena; Vol. 289).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research › peer-review

Harvard

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. Solid State Phenomena, vol. 289, Trans Tech Publications Ltd, pp. 205-211, The 21st International Conference on Solid Compounds of Transition Elements, Вена, Austria, 25/03/18. https://doi.org/10.4028/www.scientific.net/SSP.289.205

APA

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

Vancouver

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

Author

Bavrina, Olga ; Shelyapina, Marina ; Fruchart, Daniel ; Novakovic, Nikola. / DFT calculations to study hydrogen localization and diffusion in disordered bcc Ti-V-Cr alloys. 21st International Conference on Solid Compounds of Transition Elements, SCTE 2018. editor / E. Bauer ; H. Muller ; D. Fruchart ; H. Michor. Trans Tech Publications Ltd, 2019. pp. 205-211 (Solid State Phenomena).

BibTeX

@inproceedings{aa5fd273a9564164856d661ee73fce94,
title = "DFT calculations to study hydrogen localization and diffusion in disordered bcc Ti-V-Cr alloys",
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. ",
keywords = "DFT calculations, Disordered alloys, Hydrogen diffusion, Hydrogen site solubility, Metal-hydrogen systems",
author = "Olga Bavrina and Marina Shelyapina and Daniel Fruchart and Nikola Novakovic",
year = "2019",
doi = "10.4028/www.scientific.net/SSP.289.205",
language = "English",
isbn = "9783035713022",
series = "Solid State Phenomena",
publisher = "Trans Tech Publications Ltd",
pages = "205--211",
editor = "E. Bauer and H. Muller and D. Fruchart and H. Michor",
booktitle = "21st International Conference on Solid Compounds of Transition Elements, SCTE 2018",
address = "Germany",
note = "null ; Conference date: 25-03-2018 Through 29-03-2018",

}

RIS

TY - GEN

T1 - DFT calculations to study hydrogen localization and diffusion in disordered bcc Ti-V-Cr alloys

AU - Bavrina, Olga

AU - Shelyapina, Marina

AU - Fruchart, Daniel

AU - Novakovic, Nikola

PY - 2019

Y1 - 2019

N2 - 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.

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 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.

KW - DFT calculations

KW - Disordered alloys

KW - Hydrogen diffusion

KW - Hydrogen site solubility

KW - Metal-hydrogen systems

UR - http://www.scopus.com/inward/record.url?scp=85067805835&partnerID=8YFLogxK

U2 - 10.4028/www.scientific.net/SSP.289.205

DO - 10.4028/www.scientific.net/SSP.289.205

M3 - Conference contribution

SN - 9783035713022

T3 - Solid State Phenomena

SP - 205

EP - 211

BT - 21st International Conference on Solid Compounds of Transition Elements, SCTE 2018

A2 - Bauer, E.

A2 - Muller, H.

A2 - Fruchart, D.

A2 - Michor, H.

PB - Trans Tech Publications Ltd

Y2 - 25 March 2018 through 29 March 2018

ER -

ID: 51256781