Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys
Using atom probe tomography (APT), transmission electron microscopy (TEM), and hardness tests, the effect of Sn and Cu on the evolution of Mg:Si ratios in clusters and subsequent precipitation hardening behavior of pre-aged Al-1.0Mg-0.6Si alloys are investigated, and the underlying mechanism is reve...
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Elsevier
2024-11-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785424024086 |
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| author | Fengkai Lu Jianguo Tang Wenbin Tu Huijin Tao Lingying Ye Shengdan Liu Xin Zhan Lehang Ma Xiyan Hu Chenlu Yu |
| author_facet | Fengkai Lu Jianguo Tang Wenbin Tu Huijin Tao Lingying Ye Shengdan Liu Xin Zhan Lehang Ma Xiyan Hu Chenlu Yu |
| author_sort | Fengkai Lu |
| collection | DOAJ |
| description | Using atom probe tomography (APT), transmission electron microscopy (TEM), and hardness tests, the effect of Sn and Cu on the evolution of Mg:Si ratios in clusters and subsequent precipitation hardening behavior of pre-aged Al-1.0Mg-0.6Si alloys are investigated, and the underlying mechanism is revealed by density functional theory (DFT) calculation of interaction energy. It is shown that, the doping of Sn and/or Cu increases the average Mg:Si ratio in clusters. This increase is attributed to the strong interaction of Sn/Cu with Mg solutes, which enhances the binding of Mg to Si-rich clusters and results in a higher proportion of clusters with Mg:Si ratios near 1 (0.75–1.25). Consequently, the enhanced precipitation of β'' precipitates during artificial aging is observed in Sn and/or Cu doped alloys, due to the ease of clusters with Mg:Si ratios near 1 transform into β'' precipitates, leading to an improved hardening response. Notably, the combined doping of Sn and Cu exhibits the strongest aggregation tendency towards Mg solutes, yielding the most pronounced strengthening effects on precipitation and hardening response during artificial aging. Furthermore, a schematic model detailing the evolution of Mg:Si ratios in clusters is proposed, based on the APT results and DFT calculation of interaction energy. |
| format | Article |
| id | doaj-art-c7dec11d0cb0469e86a6f03c741614cd |
| institution | OA Journals |
| issn | 2238-7854 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Elsevier |
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| series | Journal of Materials Research and Technology |
| spelling | doaj-art-c7dec11d0cb0469e86a6f03c741614cd2025-08-20T01:57:25ZengElsevierJournal of Materials Research and Technology2238-78542024-11-01334577458610.1016/j.jmrt.2024.10.138Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloysFengkai Lu0Jianguo Tang1Wenbin Tu2Huijin Tao3Lingying Ye4Shengdan Liu5Xin Zhan6Lehang Ma7Xiyan Hu8Chenlu Yu9School of materials science and engineering, Central South University, Changsha, 410083, ChinaSchool of materials science and engineering, Central South University, Changsha, 410083, China; Corresponding author.Jiangxi Key Laboratory of Forming and Joining Technology for Aerospace Components, Nanchang Hangkong University, Nanchang, 330063, China; Corresponding author.School of materials science and engineering, Central South University, Changsha, 410083, ChinaSchool of materials science and engineering, Central South University, Changsha, 410083, ChinaSchool of materials science and engineering, Central South University, Changsha, 410083, ChinaSchool of materials science and engineering, Central South University, Changsha, 410083, ChinaSchool of materials science and engineering, Central South University, Changsha, 410083, ChinaSchool of materials science and engineering, Central South University, Changsha, 410083, ChinaSchool of materials science and engineering, Central South University, Changsha, 410083, ChinaUsing atom probe tomography (APT), transmission electron microscopy (TEM), and hardness tests, the effect of Sn and Cu on the evolution of Mg:Si ratios in clusters and subsequent precipitation hardening behavior of pre-aged Al-1.0Mg-0.6Si alloys are investigated, and the underlying mechanism is revealed by density functional theory (DFT) calculation of interaction energy. It is shown that, the doping of Sn and/or Cu increases the average Mg:Si ratio in clusters. This increase is attributed to the strong interaction of Sn/Cu with Mg solutes, which enhances the binding of Mg to Si-rich clusters and results in a higher proportion of clusters with Mg:Si ratios near 1 (0.75–1.25). Consequently, the enhanced precipitation of β'' precipitates during artificial aging is observed in Sn and/or Cu doped alloys, due to the ease of clusters with Mg:Si ratios near 1 transform into β'' precipitates, leading to an improved hardening response. Notably, the combined doping of Sn and Cu exhibits the strongest aggregation tendency towards Mg solutes, yielding the most pronounced strengthening effects on precipitation and hardening response during artificial aging. Furthermore, a schematic model detailing the evolution of Mg:Si ratios in clusters is proposed, based on the APT results and DFT calculation of interaction energy.http://www.sciencedirect.com/science/article/pii/S2238785424024086Atom probe tomographyPrecipitationDensity functional theoryClusteringMg:Si ratio |
| spellingShingle | Fengkai Lu Jianguo Tang Wenbin Tu Huijin Tao Lingying Ye Shengdan Liu Xin Zhan Lehang Ma Xiyan Hu Chenlu Yu Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys Journal of Materials Research and Technology Atom probe tomography Precipitation Density functional theory Clustering Mg:Si ratio |
| title | Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys |
| title_full | Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys |
| title_fullStr | Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys |
| title_full_unstemmed | Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys |
| title_short | Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys |
| title_sort | sn and cu influence on mg si ratios evolution in clusters based on dft and its impact on precipitation hardening of pre aged al 1 0mg 0 6si alloys |
| topic | Atom probe tomography Precipitation Density functional theory Clustering Mg:Si ratio |
| url | http://www.sciencedirect.com/science/article/pii/S2238785424024086 |
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