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DFT calculations of hydrogen diffusion and phase transformations in magnesium. / Klyukin, K.; Shelyapina, M.G.; Fruchart, D.

In: Journal of Alloys and Compounds, Vol. 644, 2015, p. 371-377.

Research output: Contribution to journal › Article

Harvard

Klyukin, K, Shelyapina, MG & Fruchart, D 2015, 'DFT calculations of hydrogen diffusion and phase transformations in magnesium', Journal of Alloys and Compounds, vol. 644, pp. 371-377. https://doi.org/10.1016/j.jallcom.2015.05.039

APA

Klyukin, K., Shelyapina, M. G., & Fruchart, D. (2015). DFT calculations of hydrogen diffusion and phase transformations in magnesium. Journal of Alloys and Compounds, 644, 371-377. https://doi.org/10.1016/j.jallcom.2015.05.039

Vancouver

Klyukin K, Shelyapina MG, Fruchart D. DFT calculations of hydrogen diffusion and phase transformations in magnesium. Journal of Alloys and Compounds. 2015;644:371-377. https://doi.org/10.1016/j.jallcom.2015.05.039

Author

Klyukin, K. ; Shelyapina, M.G. ; Fruchart, D. / DFT calculations of hydrogen diffusion and phase transformations in magnesium. In: Journal of Alloys and Compounds. 2015 ; Vol. 644. pp. 371-377.

BibTeX

@article{9e0194ddb7254a85948a83d7be1bf3bb,
title = "DFT calculations of hydrogen diffusion and phase transformations in magnesium",
abstract = "To describe microscopic hydrogen migration processes and steps of hydride formation we have carried out a theoretical study of the hydrogen diffusion in hexagonal closed packed (hcp), body-centered cubic (bcc), and face-centered cubic (fcc) Mg-lattices. To determine the preferable hydrogen diffusion pathways the activation energy Ea along the minimum energy path between two hydrogen positions were calculated. The hydrogen diffusion coefficient at 673 K for hcp-Mg was found to be equal to 1.11 108 m2 /s that is in fair agreement with experiment data. The calculations of the hydrogen migration in Mg lattices have shown that bcc-Mg exhibits the lowest activation energy and, as the result, the highest diffusion coefficient. Taking into account that the bcc-Mg structure does not share the so-called blocking layer effect, we consider that this structure should promote fast hydrogen diffusion. On the bases of the present theoretical study, as well from previous calculations and experimental data we propose a scheme",
author = "K. Klyukin and M.G. Shelyapina and D. Fruchart",
year = "2015",
doi = "10.1016/j.jallcom.2015.05.039",
language = "English",
volume = "644",
pages = "371--377",
journal = "Journal of Alloys and Compounds",
issn = "0925-8388",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - DFT calculations of hydrogen diffusion and phase transformations in magnesium

AU - Klyukin, K.

AU - Shelyapina, M.G.

AU - Fruchart, D.

PY - 2015

Y1 - 2015

N2 - To describe microscopic hydrogen migration processes and steps of hydride formation we have carried out a theoretical study of the hydrogen diffusion in hexagonal closed packed (hcp), body-centered cubic (bcc), and face-centered cubic (fcc) Mg-lattices. To determine the preferable hydrogen diffusion pathways the activation energy Ea along the minimum energy path between two hydrogen positions were calculated. The hydrogen diffusion coefficient at 673 K for hcp-Mg was found to be equal to 1.11 108 m2 /s that is in fair agreement with experiment data. The calculations of the hydrogen migration in Mg lattices have shown that bcc-Mg exhibits the lowest activation energy and, as the result, the highest diffusion coefficient. Taking into account that the bcc-Mg structure does not share the so-called blocking layer effect, we consider that this structure should promote fast hydrogen diffusion. On the bases of the present theoretical study, as well from previous calculations and experimental data we propose a scheme

AB - To describe microscopic hydrogen migration processes and steps of hydride formation we have carried out a theoretical study of the hydrogen diffusion in hexagonal closed packed (hcp), body-centered cubic (bcc), and face-centered cubic (fcc) Mg-lattices. To determine the preferable hydrogen diffusion pathways the activation energy Ea along the minimum energy path between two hydrogen positions were calculated. The hydrogen diffusion coefficient at 673 K for hcp-Mg was found to be equal to 1.11 108 m2 /s that is in fair agreement with experiment data. The calculations of the hydrogen migration in Mg lattices have shown that bcc-Mg exhibits the lowest activation energy and, as the result, the highest diffusion coefficient. Taking into account that the bcc-Mg structure does not share the so-called blocking layer effect, we consider that this structure should promote fast hydrogen diffusion. On the bases of the present theoretical study, as well from previous calculations and experimental data we propose a scheme

U2 - 10.1016/j.jallcom.2015.05.039

DO - 10.1016/j.jallcom.2015.05.039

M3 - Article

VL - 644

SP - 371

EP - 377

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

SN - 0925-8388

ER -

ID: 3932530