Effects of Zn and Mg Segregations on the Grain Boundary Sliding and Cohesion in Al: Ab Initio Modeling
The formation of Zn and Mg segregations at a tilt Σ5{013} <100> grain boundary (GB) in Al and the effects of these solutes on deformation behavior of polycrystalline Al were investigated using ab initio total energy calculations. Using a step-by-step modeling of the segregation process, we fou...
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| Format: | Article |
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MDPI AG
2021-04-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/11/4/631 |
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| author | Andrey Kuznetsov Lidia Karkina Yuri Gornostyrev Pavel Korzhavyi |
| author_facet | Andrey Kuznetsov Lidia Karkina Yuri Gornostyrev Pavel Korzhavyi |
| author_sort | Andrey Kuznetsov |
| collection | DOAJ |
| description | The formation of Zn and Mg segregations at a tilt Σ5{013} <100> grain boundary (GB) in Al and the effects of these solutes on deformation behavior of polycrystalline Al were investigated using ab initio total energy calculations. Using a step-by-step modeling of the segregation process, we found that the formation of a thick segregation layer of Zn at the GB is energetically preferable, while the formation of an atomically thin segregation layer is expected in the case of Mg. To reveal the effect of segregation on the cohesive properties of Al GBs, we calculated the energy of cleavage decohesion and the shear resistance for GB sliding. We show that the segregation of Zn results in a substantial decrease in barriers for GB sliding, while the segregation of Mg increases the barriers. The results obtained allow us to explain experimental findings and demonstrate a strong relationship between chemical bonding of solute atoms, their segregation ability, and GB strength. |
| first_indexed | 2024-03-10T12:21:05Z |
| format | Article |
| id | doaj.art-4c13acc64d084a609720ee55252ef00b |
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| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-10T12:21:05Z |
| publishDate | 2021-04-01 |
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| series | Metals |
| spelling | doaj.art-4c13acc64d084a609720ee55252ef00b2023-11-21T15:27:23ZengMDPI AGMetals2075-47012021-04-0111463110.3390/met11040631Effects of Zn and Mg Segregations on the Grain Boundary Sliding and Cohesion in Al: Ab Initio ModelingAndrey Kuznetsov0Lidia Karkina1Yuri Gornostyrev2Pavel Korzhavyi3Institute of Metal Physics of Ural Branch of RAS, 620108 Ekaterinburg, RussiaInstitute of Metal Physics of Ural Branch of RAS, 620108 Ekaterinburg, RussiaInstitute of Metal Physics of Ural Branch of RAS, 620108 Ekaterinburg, RussiaDepartment of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, SwedenThe formation of Zn and Mg segregations at a tilt Σ5{013} <100> grain boundary (GB) in Al and the effects of these solutes on deformation behavior of polycrystalline Al were investigated using ab initio total energy calculations. Using a step-by-step modeling of the segregation process, we found that the formation of a thick segregation layer of Zn at the GB is energetically preferable, while the formation of an atomically thin segregation layer is expected in the case of Mg. To reveal the effect of segregation on the cohesive properties of Al GBs, we calculated the energy of cleavage decohesion and the shear resistance for GB sliding. We show that the segregation of Zn results in a substantial decrease in barriers for GB sliding, while the segregation of Mg increases the barriers. The results obtained allow us to explain experimental findings and demonstrate a strong relationship between chemical bonding of solute atoms, their segregation ability, and GB strength.https://www.mdpi.com/2075-4701/11/4/631aluminum alloysgrain boundary segregationfirst principles calculation |
| spellingShingle | Andrey Kuznetsov Lidia Karkina Yuri Gornostyrev Pavel Korzhavyi Effects of Zn and Mg Segregations on the Grain Boundary Sliding and Cohesion in Al: Ab Initio Modeling Metals aluminum alloys grain boundary segregation first principles calculation |
| title | Effects of Zn and Mg Segregations on the Grain Boundary Sliding and Cohesion in Al: Ab Initio Modeling |
| title_full | Effects of Zn and Mg Segregations on the Grain Boundary Sliding and Cohesion in Al: Ab Initio Modeling |
| title_fullStr | Effects of Zn and Mg Segregations on the Grain Boundary Sliding and Cohesion in Al: Ab Initio Modeling |
| title_full_unstemmed | Effects of Zn and Mg Segregations on the Grain Boundary Sliding and Cohesion in Al: Ab Initio Modeling |
| title_short | Effects of Zn and Mg Segregations on the Grain Boundary Sliding and Cohesion in Al: Ab Initio Modeling |
| title_sort | effects of zn and mg segregations on the grain boundary sliding and cohesion in al ab initio modeling |
| topic | aluminum alloys grain boundary segregation first principles calculation |
| url | https://www.mdpi.com/2075-4701/11/4/631 |
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