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DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys
dc.creator | Bavrina, Olga O. | |
dc.creator | Shelyapina, Marina | |
dc.creator | Fruchart, Daniel | |
dc.creator | Novaković, Nikola | |
dc.date.accessioned | 2019-11-22T11:21:28Z | |
dc.date.available | 2019-11-22T11:21:28Z | |
dc.date.issued | 2019 | |
dc.identifier.isbn | 9783035713022 | |
dc.identifier.issn | 1662-9779 (book series) | |
dc.identifier.uri | https://www.scientific.net/SSP.289.205 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/8363 | |
dc.description.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. | en |
dc.language.iso | en | |
dc.publisher | Trans Tech Publications Ltd | |
dc.rights | restrictedAccess | |
dc.source | Solid State Phenomena | |
dc.subject | DFT Calculations | en |
dc.subject | Disordered Alloys | en |
dc.subject | Hydrogen Diffusion | en |
dc.subject | Hydrogen Site Solubility | en |
dc.subject | Metal-Hydrogen Systems | en |
dc.title | DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys | en |
dc.type | conferenceObject | en |
dc.rights.license | ARR | |
dcterms.abstract | Фруцхарт, Даниел; Новаковић, Никола; Баврина, Олга О; Схелyапина, Марина Г; | |
dc.rights.holder | © 2019 Trans Tech Publications, Switzerland | |
dc.citation.volume | 289 | |
dc.citation.spage | 205 | |
dc.citation.epage | 211 | |
dc.identifier.doi | 10.4028/www.scientific.net/SSP.289.205 | |
dc.description.other | 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 | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-85067805835 |
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