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- W2937001566 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." @default.
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- W2937001566 date "2019-04-01" @default.
- W2937001566 modified "2023-09-27" @default.
- W2937001566 title "DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys" @default.
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- W2937001566 doi "https://doi.org/10.4028/www.scientific.net/ssp.289.205" @default.
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