DFT calculations of hydrogen diffusion and phase transformations in magnesium

K Klyukin, MG Shelyapina, D Fruchart - Journal of Alloys and Compounds, 2015 - Elsevier
Journal of Alloys and Compounds, 2015Elsevier
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 E a 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× 10− 8 m 2/s that is in fair agreement with …
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 × 10−8 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 of structural hydrogen induced phase transformations in magnesium.
Elsevier
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