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

Olga Bavrina; Marina Shelyapina; Daniel Fruchart; Nikola Novakovic

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

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 language	English
Title of host publication	21st International Conference on Solid Compounds of Transition Elements, SCTE 2018
Editors	E. Bauer, H. Muller, D. Fruchart, H. Michor
Publisher	Trans Tech Publications Ltd
Pages	205-211
ISBN (Print)	9783035713022
DOIs	https://doi.org/10.4028/www.scientific.net/SSP.289.205
Publication status	Published - 2019
Event	The 21st International Conference on Solid Compounds of Transition Elements - Вена Duration: 25 Mar 2018 → 29 Mar 2018

Publication series

Name	Solid State Phenomena
Volume	289
ISSN (Print)	1662-9779

Conference

Conference	The 21st International Conference on Solid Compounds of Transition Elements
Abbreviated title	SCTE-2018
Country	Austria
City	Вена
Period	25/03/18 → 29/03/18

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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

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).

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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",

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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, Вена, 25/03/18. https://doi.org/10.4028/www.scientific.net/SSP.289.205

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

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

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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.

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A2 - Michor, H.

PB - Trans Tech Publications Ltd

ER -

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

Access to Document

10.4028/www.scientific.net/SSP.289.205

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