First‐principle screening of corrosion resistant solutes (Al, Zn, Y, Ce, and Mn) in Mg alloys for Integrated Computational Materials Engineering guided stainless Mg design
Abstract Mg alloy suffers from its poor corrosion resistance as a result of anodic dissolution of Mg and hydrogen evolution reaction (HER) in humid environments. In this study, the effects of alloying elements (Al, Zn, Y, Ce, and Mn) on both processes in Mg alloys have been quantitatively predicted....
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2024-03-01
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| Series: | Materials Genome Engineering Advances |
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| Online Access: | https://doi.org/10.1002/mgea.22 |
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| author | Zhihao Yang Junsheng Wang Chi Zhang Shuo Wang Chengpeng Xue Guangyuan Tian Hui Su Chengming Yan Zhifei Yan Yingchun Tian |
| author_facet | Zhihao Yang Junsheng Wang Chi Zhang Shuo Wang Chengpeng Xue Guangyuan Tian Hui Su Chengming Yan Zhifei Yan Yingchun Tian |
| author_sort | Zhihao Yang |
| collection | DOAJ |
| description | Abstract Mg alloy suffers from its poor corrosion resistance as a result of anodic dissolution of Mg and hydrogen evolution reaction (HER) in humid environments. In this study, the effects of alloying elements (Al, Zn, Y, Ce, and Mn) on both processes in Mg alloys have been quantitatively predicted. Using first‐principle calculations, we first obtained the substitution energies of alloying elements to compare their segregation preference, and then analyzed the influence of solutes at different layers on the stability and hydrogen adsorption properties of Mg(0001) surface by calculating the formation enthalpy, surface energy, vacancy formation energy, work function, Bader charge, deformation charge density, and adsorption free energy of H atom. It has been found that, on the one hand, the interior Mn solute atoms reduce the dissolution of Mg atoms and the transfer of electrons, consequently slowing down the anodic dissolution process. On another hand, the Mn, Y, and Ce elements on the surface inhibit the cathodic HER process by elevating the absolute value of hydrogen adsorption free energy, as a result of those solutes effectively controlling H adsorption behavior on Mg(0001) surface. In contrast, all five elements dissolved inside the Mg grain do not show significant effects on the H adsorption behavior. |
| format | Article |
| id | doaj-art-b42aaa6852774037b78bb8bfb51ff5e9 |
| institution | OA Journals |
| issn | 2940-9489 2940-9497 |
| language | English |
| publishDate | 2024-03-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Materials Genome Engineering Advances |
| spelling | doaj-art-b42aaa6852774037b78bb8bfb51ff5e92025-08-20T02:11:34ZengWiley-VCHMaterials Genome Engineering Advances2940-94892940-94972024-03-0121n/an/a10.1002/mgea.22First‐principle screening of corrosion resistant solutes (Al, Zn, Y, Ce, and Mn) in Mg alloys for Integrated Computational Materials Engineering guided stainless Mg designZhihao Yang0Junsheng Wang1Chi Zhang2Shuo Wang3Chengpeng Xue4Guangyuan Tian5Hui Su6Chengming Yan7Zhifei Yan8Yingchun Tian9School of Materials Science and Engineering Beijing Institute of Technology Beijing ChinaSchool of Materials Science and Engineering Beijing Institute of Technology Beijing ChinaSchool of Materials Science and Engineering Shenyang University of Technology Shenyang ChinaSchool of Materials Science and Engineering Beijing Institute of Technology Beijing ChinaSchool of Materials Science and Engineering Beijing Institute of Technology Beijing ChinaSchool of Materials Science and Engineering Beijing Institute of Technology Beijing ChinaSchool of Materials Science and Engineering Beijing Institute of Technology Beijing ChinaSchool of Materials Science and Engineering Beijing Institute of Technology Beijing ChinaSchool of Materials Science and Engineering Shenyang University of Technology Shenyang ChinaChina North Industries Group No. 52 Research Institute Baotou Inner Mongolia ChinaAbstract Mg alloy suffers from its poor corrosion resistance as a result of anodic dissolution of Mg and hydrogen evolution reaction (HER) in humid environments. In this study, the effects of alloying elements (Al, Zn, Y, Ce, and Mn) on both processes in Mg alloys have been quantitatively predicted. Using first‐principle calculations, we first obtained the substitution energies of alloying elements to compare their segregation preference, and then analyzed the influence of solutes at different layers on the stability and hydrogen adsorption properties of Mg(0001) surface by calculating the formation enthalpy, surface energy, vacancy formation energy, work function, Bader charge, deformation charge density, and adsorption free energy of H atom. It has been found that, on the one hand, the interior Mn solute atoms reduce the dissolution of Mg atoms and the transfer of electrons, consequently slowing down the anodic dissolution process. On another hand, the Mn, Y, and Ce elements on the surface inhibit the cathodic HER process by elevating the absolute value of hydrogen adsorption free energy, as a result of those solutes effectively controlling H adsorption behavior on Mg(0001) surface. In contrast, all five elements dissolved inside the Mg grain do not show significant effects on the H adsorption behavior.https://doi.org/10.1002/mgea.22corrosionDFTfirst‐principlehydrogen evolution reactionMg alloysstainless Mg |
| spellingShingle | Zhihao Yang Junsheng Wang Chi Zhang Shuo Wang Chengpeng Xue Guangyuan Tian Hui Su Chengming Yan Zhifei Yan Yingchun Tian First‐principle screening of corrosion resistant solutes (Al, Zn, Y, Ce, and Mn) in Mg alloys for Integrated Computational Materials Engineering guided stainless Mg design Materials Genome Engineering Advances corrosion DFT first‐principle hydrogen evolution reaction Mg alloys stainless Mg |
| title | First‐principle screening of corrosion resistant solutes (Al, Zn, Y, Ce, and Mn) in Mg alloys for Integrated Computational Materials Engineering guided stainless Mg design |
| title_full | First‐principle screening of corrosion resistant solutes (Al, Zn, Y, Ce, and Mn) in Mg alloys for Integrated Computational Materials Engineering guided stainless Mg design |
| title_fullStr | First‐principle screening of corrosion resistant solutes (Al, Zn, Y, Ce, and Mn) in Mg alloys for Integrated Computational Materials Engineering guided stainless Mg design |
| title_full_unstemmed | First‐principle screening of corrosion resistant solutes (Al, Zn, Y, Ce, and Mn) in Mg alloys for Integrated Computational Materials Engineering guided stainless Mg design |
| title_short | First‐principle screening of corrosion resistant solutes (Al, Zn, Y, Ce, and Mn) in Mg alloys for Integrated Computational Materials Engineering guided stainless Mg design |
| title_sort | first principle screening of corrosion resistant solutes al zn y ce and mn in mg alloys for integrated computational materials engineering guided stainless mg design |
| topic | corrosion DFT first‐principle hydrogen evolution reaction Mg alloys stainless Mg |
| url | https://doi.org/10.1002/mgea.22 |
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