Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies and then employ Oriani’s theory which reflects the influence of Al alloying via...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2016/4287186 |
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| author | C. Hüter S. Dang X. Zhang A. Glensk R. Spatschek |
| author_facet | C. Hüter S. Dang X. Zhang A. Glensk R. Spatschek |
| author_sort | C. Hüter |
| collection | DOAJ |
| description | We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies and then employ Oriani’s theory which reflects the influence of Al alloying via trap site diffusion. This local equilibrium model is complemented by qualitative considerations of Einstein diffusion. Therefore, we apply the climbing image nudged elastic band method to compute the minimum energy paths and energy barriers for hydrogen diffusion. Both for diffusivity and solubility of hydrogen, we find that the influence of the substitutional Al atom has both local chemical and nonlocal volumetric contributions. |
| format | Article |
| id | doaj-art-7184b873c3fc45e8b0af17de19718f20 |
| institution | Kabale University |
| issn | 1687-8434 1687-8442 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-7184b873c3fc45e8b0af17de19718f202025-02-03T06:12:18ZengWileyAdvances in Materials Science and Engineering1687-84341687-84422016-01-01201610.1155/2016/42871864287186Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn AlloysC. Hüter0S. Dang1X. Zhang2A. Glensk3R. Spatschek4Institute for Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyInstitute for Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyComputational Materials Design Department, Max-Planck Institut für Eisenforschung, 40237 Düsseldorf, GermanyComputational Materials Design Department, Max-Planck Institut für Eisenforschung, 40237 Düsseldorf, GermanyInstitute for Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, GermanyWe discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies and then employ Oriani’s theory which reflects the influence of Al alloying via trap site diffusion. This local equilibrium model is complemented by qualitative considerations of Einstein diffusion. Therefore, we apply the climbing image nudged elastic band method to compute the minimum energy paths and energy barriers for hydrogen diffusion. Both for diffusivity and solubility of hydrogen, we find that the influence of the substitutional Al atom has both local chemical and nonlocal volumetric contributions.http://dx.doi.org/10.1155/2016/4287186 |
| spellingShingle | C. Hüter S. Dang X. Zhang A. Glensk R. Spatschek Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys Advances in Materials Science and Engineering |
| title | Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys |
| title_full | Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys |
| title_fullStr | Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys |
| title_full_unstemmed | Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys |
| title_short | Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys |
| title_sort | effects of aluminum on hydrogen solubility and diffusion in deformed fe mn alloys |
| url | http://dx.doi.org/10.1155/2016/4287186 |
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