DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys
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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.
Ključne reči:
DFT Calculations / Disordered Alloys / Hydrogen Diffusion / Hydrogen Site Solubility / Metal-Hydrogen SystemsIzvor:
Solid State Phenomena, 2019, 289, 205-211Izdavač:
- Trans Tech Publications Ltd
Napomena:
- Conference of 21st International Conference on Solid Compounds of Transition Elements, SCTE 2018 ; Conference Date: 25 March 2018 Through 29 March 2018; Conference Code:226049
DOI: 10.4028/www.scientific.net/SSP.289.205
ISBN: 9783035713022
ISSN: 1662-9779 (book series)
Scopus: 2-s2.0-85067805835
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VinčaTY - 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 . .