Revealing the influence of solute segregation on the stability and strength of Cu Σ11 [110](113) symmetrical tilt grain boundary via first-principles investigation
The stability and strength of the grain boundary (GB) structure are critical for the practical application of nanocrystals. This study systematically calculates the impact of the segregation of 26 transitional alloy elements on Cu Σ11 [110](113) GB using the first-principle theoretical calculation m...
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Elsevier
2023-09-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423022032 |
| _version_ | 1797646676514570240 |
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| author | Jinhao Zhang Aiqin Wang Youcheng Zhang Jiale Ji Tingting Liang Haisheng Li Jingpei Xie |
| author_facet | Jinhao Zhang Aiqin Wang Youcheng Zhang Jiale Ji Tingting Liang Haisheng Li Jingpei Xie |
| author_sort | Jinhao Zhang |
| collection | DOAJ |
| description | The stability and strength of the grain boundary (GB) structure are critical for the practical application of nanocrystals. This study systematically calculates the impact of the segregation of 26 transitional alloy elements on Cu Σ11 [110](113) GB using the first-principle theoretical calculation method. The research findings demonstrate that there is a parabolic connection between atomic number and segregation energy of TM elements in the same period. In addition to Fe, Co, and Ni, all other 23 elements have the potential to segregate to Cu GB, with Zr exhibiting the strongest segregation tendency. The difference in atomic radius and electronegativity between solute atoms and copper atoms strongly affects the segregation tendency, the greater the difference, the greater the tendency for segregation. The segregation energy of solute segregation has strong linear correlation with its GB energy, and the stronger the segregation ability, the more stable the GB. Except for Zn, Ag, Cd, and Au, other 19 alloying elements can increase the strength of GB. Electronic analysis indicates that the strengthening and embrittlement of solutes are primarily related to the accumulation and consumption of electrons near GB and the bonding between atoms. |
| first_indexed | 2024-03-11T15:05:07Z |
| format | Article |
| id | doaj.art-c6ac72164655422599daaa06069ba34d |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-03-11T15:05:07Z |
| publishDate | 2023-09-01 |
| publisher | Elsevier |
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| series | Journal of Materials Research and Technology |
| spelling | doaj.art-c6ac72164655422599daaa06069ba34d2023-10-30T06:04:31ZengElsevierJournal of Materials Research and Technology2238-78542023-09-012670727081Revealing the influence of solute segregation on the stability and strength of Cu Σ11 [110](113) symmetrical tilt grain boundary via first-principles investigationJinhao Zhang0Aiqin Wang1Youcheng Zhang2Jiale Ji3Tingting Liang4Haisheng Li5Jingpei Xie6School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, ChinaSchool of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, China; Provincial and Ministerial Co-construction of Collaborative Innovation Center for Non-ferrous Metal New Materials and Advanced Processing Technology, Henan University of Science and Technology, Luoyang 471023, China; Corresponding author. School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, China.School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, ChinaSchool of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, ChinaSchool of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, ChinaSchool of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China; Provincial and Ministerial Co-construction of Collaborative Innovation Center for Non-ferrous Metal New Materials and Advanced Processing Technology, Henan University of Science and Technology, Luoyang 471023, ChinaSchool of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, China; Provincial and Ministerial Co-construction of Collaborative Innovation Center for Non-ferrous Metal New Materials and Advanced Processing Technology, Henan University of Science and Technology, Luoyang 471023, ChinaThe stability and strength of the grain boundary (GB) structure are critical for the practical application of nanocrystals. This study systematically calculates the impact of the segregation of 26 transitional alloy elements on Cu Σ11 [110](113) GB using the first-principle theoretical calculation method. The research findings demonstrate that there is a parabolic connection between atomic number and segregation energy of TM elements in the same period. In addition to Fe, Co, and Ni, all other 23 elements have the potential to segregate to Cu GB, with Zr exhibiting the strongest segregation tendency. The difference in atomic radius and electronegativity between solute atoms and copper atoms strongly affects the segregation tendency, the greater the difference, the greater the tendency for segregation. The segregation energy of solute segregation has strong linear correlation with its GB energy, and the stronger the segregation ability, the more stable the GB. Except for Zn, Ag, Cd, and Au, other 19 alloying elements can increase the strength of GB. Electronic analysis indicates that the strengthening and embrittlement of solutes are primarily related to the accumulation and consumption of electrons near GB and the bonding between atoms.http://www.sciencedirect.com/science/article/pii/S2238785423022032Density functional theoryGrain boundarySegregationStrengthTensile |
| spellingShingle | Jinhao Zhang Aiqin Wang Youcheng Zhang Jiale Ji Tingting Liang Haisheng Li Jingpei Xie Revealing the influence of solute segregation on the stability and strength of Cu Σ11 [110](113) symmetrical tilt grain boundary via first-principles investigation Journal of Materials Research and Technology Density functional theory Grain boundary Segregation Strength Tensile |
| title | Revealing the influence of solute segregation on the stability and strength of Cu Σ11 [110](113) symmetrical tilt grain boundary via first-principles investigation |
| title_full | Revealing the influence of solute segregation on the stability and strength of Cu Σ11 [110](113) symmetrical tilt grain boundary via first-principles investigation |
| title_fullStr | Revealing the influence of solute segregation on the stability and strength of Cu Σ11 [110](113) symmetrical tilt grain boundary via first-principles investigation |
| title_full_unstemmed | Revealing the influence of solute segregation on the stability and strength of Cu Σ11 [110](113) symmetrical tilt grain boundary via first-principles investigation |
| title_short | Revealing the influence of solute segregation on the stability and strength of Cu Σ11 [110](113) symmetrical tilt grain boundary via first-principles investigation |
| title_sort | revealing the influence of solute segregation on the stability and strength of cu σ11 110 113 symmetrical tilt grain boundary via first principles investigation |
| topic | Density functional theory Grain boundary Segregation Strength Tensile |
| url | http://www.sciencedirect.com/science/article/pii/S2238785423022032 |
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