@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",
}