Theoretical and Experimental Studies of Al-Impurity Effect on the Hydrogenation Behavior of Mg
In this paper, we study the influence of hydrogen concentration on the binding energies in magnesium hydrides. The impact of aluminum atom addition on the hydrogenation behavior of magnesium was theoretically and experimentally defined. Doping Al into the Mg lattice allows the uniform hydrogen distr...
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MDPI AG
2022-11-01
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| Online Access: | https://www.mdpi.com/1996-1944/15/22/8126 |
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| author | Jinzhe Lyu Roman Elman Leonid Svyatkin Viktor Kudiiarov |
| author_facet | Jinzhe Lyu Roman Elman Leonid Svyatkin Viktor Kudiiarov |
| author_sort | Jinzhe Lyu |
| collection | DOAJ |
| description | In this paper, we study the influence of hydrogen concentration on the binding energies in magnesium hydrides. The impact of aluminum atom addition on the hydrogenation behavior of magnesium was theoretically and experimentally defined. Doping Al into the Mg lattice allows the uniform hydrogen distribution in both the fcc and bcc Mg lattice at a low hydrogen concentration (H:Mg < 0.875) to be more energetically favorable. In addition, this leads to bcc Mg lattice formation with a uniform hydrogen distribution, which is more energetically favorable than the fcc Mg lattice when the atomic ratio H:Mg is near 0.875. In addition, compared with the pure Mg, in the Al-doped Mg, the phase transition from the hcp to the fcc structure with a uniform distribution of H atoms induces less elastic strain. Thus, the uniform hydrogen distribution is more favorable, leading to faster hydrogen absorption. Pure magnesium is characterized by cluster-like hydrogen distribution, which decreases the hydrogen diffusion rate. This leads to the accumulation of a higher hydrogen concentration in magnesium with aluminum compared with pure magnesium under the same hydrogenation regimes, which is confirmed experimentally. |
| first_indexed | 2024-03-09T18:12:08Z |
| format | Article |
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| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T18:12:08Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
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| series | Materials |
| spelling | doaj.art-c29a2e138ad74579ba198eebbc9dc9282023-11-24T09:04:34ZengMDPI AGMaterials1996-19442022-11-011522812610.3390/ma15228126Theoretical and Experimental Studies of Al-Impurity Effect on the Hydrogenation Behavior of MgJinzhe Lyu0Roman Elman1Leonid Svyatkin2Viktor Kudiiarov3Division for Experimental Physics, School of Nuclear Science & Engineering, National Research Tomsk Polytechnic University, 634050 Tomsk, RussiaDivision for Experimental Physics, School of Nuclear Science & Engineering, National Research Tomsk Polytechnic University, 634050 Tomsk, RussiaDivision for Experimental Physics, School of Nuclear Science & Engineering, National Research Tomsk Polytechnic University, 634050 Tomsk, RussiaDivision for Experimental Physics, School of Nuclear Science & Engineering, National Research Tomsk Polytechnic University, 634050 Tomsk, RussiaIn this paper, we study the influence of hydrogen concentration on the binding energies in magnesium hydrides. The impact of aluminum atom addition on the hydrogenation behavior of magnesium was theoretically and experimentally defined. Doping Al into the Mg lattice allows the uniform hydrogen distribution in both the fcc and bcc Mg lattice at a low hydrogen concentration (H:Mg < 0.875) to be more energetically favorable. In addition, this leads to bcc Mg lattice formation with a uniform hydrogen distribution, which is more energetically favorable than the fcc Mg lattice when the atomic ratio H:Mg is near 0.875. In addition, compared with the pure Mg, in the Al-doped Mg, the phase transition from the hcp to the fcc structure with a uniform distribution of H atoms induces less elastic strain. Thus, the uniform hydrogen distribution is more favorable, leading to faster hydrogen absorption. Pure magnesium is characterized by cluster-like hydrogen distribution, which decreases the hydrogen diffusion rate. This leads to the accumulation of a higher hydrogen concentration in magnesium with aluminum compared with pure magnesium under the same hydrogenation regimes, which is confirmed experimentally.https://www.mdpi.com/1996-1944/15/22/8126magnesiumaluminumimpuritymagnesium hydridethin filmhydrogen |
| spellingShingle | Jinzhe Lyu Roman Elman Leonid Svyatkin Viktor Kudiiarov Theoretical and Experimental Studies of Al-Impurity Effect on the Hydrogenation Behavior of Mg Materials magnesium aluminum impurity magnesium hydride thin film hydrogen |
| title | Theoretical and Experimental Studies of Al-Impurity Effect on the Hydrogenation Behavior of Mg |
| title_full | Theoretical and Experimental Studies of Al-Impurity Effect on the Hydrogenation Behavior of Mg |
| title_fullStr | Theoretical and Experimental Studies of Al-Impurity Effect on the Hydrogenation Behavior of Mg |
| title_full_unstemmed | Theoretical and Experimental Studies of Al-Impurity Effect on the Hydrogenation Behavior of Mg |
| title_short | Theoretical and Experimental Studies of Al-Impurity Effect on the Hydrogenation Behavior of Mg |
| title_sort | theoretical and experimental studies of al impurity effect on the hydrogenation behavior of mg |
| topic | magnesium aluminum impurity magnesium hydride thin film hydrogen |
| url | https://www.mdpi.com/1996-1944/15/22/8126 |
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