First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping
TiAl alloys are widely used in aerospace applications due to their excellent performance and lightweight characteristics. However, their intrinsic brittleness has somewhat limited their further development. In this study, first-principles calculations are performed on TiAl alloys and their compounds...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-03-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785425000791 |
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| author | Zewen Zhang Qinghua Song Yapeng Li Kunyu Li Jing Qin Zhanqiang Liu |
| author_facet | Zewen Zhang Qinghua Song Yapeng Li Kunyu Li Jing Qin Zhanqiang Liu |
| author_sort | Zewen Zhang |
| collection | DOAJ |
| description | TiAl alloys are widely used in aerospace applications due to their excellent performance and lightweight characteristics. However, their intrinsic brittleness has somewhat limited their further development. In this study, first-principles calculations are performed on TiAl alloys and their compounds. The elastic properties of the structure-optimized materials are computed, and the single-crystal and polycrystalline elastic constants are obtained to explain the intrinsic brittleness mechanism of TiAl alloys. Various concentrations of elemental doping are employed to optimize the performance of the alloys. A comparative analysis of the mechanical properties, electronic structure, and thermodynamic properties is conducted based on the computational results. The findings reveal that, while elemental doping reduces the hardness of the material to some extent, it significantly improves its ductility and machinability by reducing the directional strength of the covalent bonds in TiAl alloys. This provides theoretical guidance for advancing the development of TiAl alloys. |
| format | Article |
| id | doaj-art-a0b07089754040a294bc1df70bbbd62f |
| institution | Kabale University |
| issn | 2238-7854 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj-art-a0b07089754040a294bc1df70bbbd62f2025-01-17T04:49:34ZengElsevierJournal of Materials Research and Technology2238-78542025-03-0135836852First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of dopingZewen Zhang0Qinghua Song1Yapeng Li2Kunyu Li3Jing Qin4Zhanqiang Liu5School of Mechanical Engineering, Shandong University, Jinan, 250061, PR China; State Key Laboratory of Advanced Equipment and Technology for Metal Forming, Shandong University, Jinan, 250061, PR China; Key Laboratory of High Efficiency and Clean Mechanical Manufacture of Ministry of Education, Jinan, 250061, PR ChinaSchool of Mechanical Engineering, Shandong University, Jinan, 250061, PR China; State Key Laboratory of Advanced Equipment and Technology for Metal Forming, Shandong University, Jinan, 250061, PR China; Key Laboratory of High Efficiency and Clean Mechanical Manufacture of Ministry of Education, Jinan, 250061, PR China; Shandong Key Laboratory of High Performance Tools and System, Jinan, 250061, PR China; Corresponding author. School of Mechanical Engineering, Shandong University, Jinan, 250061, PR China.School of Mechanical Engineering, Shandong University, Jinan, 250061, PR China; State Key Laboratory of Advanced Equipment and Technology for Metal Forming, Shandong University, Jinan, 250061, PR China; Key Laboratory of High Efficiency and Clean Mechanical Manufacture of Ministry of Education, Jinan, 250061, PR ChinaSchool of Mechanical Engineering, Shandong University, Jinan, 250061, PR China; State Key Laboratory of Advanced Equipment and Technology for Metal Forming, Shandong University, Jinan, 250061, PR China; Key Laboratory of High Efficiency and Clean Mechanical Manufacture of Ministry of Education, Jinan, 250061, PR ChinaSchool of Mechanical Engineering, Shandong University, Jinan, 250061, PR China; State Key Laboratory of Advanced Equipment and Technology for Metal Forming, Shandong University, Jinan, 250061, PR China; Key Laboratory of High Efficiency and Clean Mechanical Manufacture of Ministry of Education, Jinan, 250061, PR ChinaSchool of Mechanical Engineering, Shandong University, Jinan, 250061, PR China; State Key Laboratory of Advanced Equipment and Technology for Metal Forming, Shandong University, Jinan, 250061, PR China; Key Laboratory of High Efficiency and Clean Mechanical Manufacture of Ministry of Education, Jinan, 250061, PR China; School of Mechanical, Electrical & Information Engineering, Shandong University, Weihai, 264209, PR ChinaTiAl alloys are widely used in aerospace applications due to their excellent performance and lightweight characteristics. However, their intrinsic brittleness has somewhat limited their further development. In this study, first-principles calculations are performed on TiAl alloys and their compounds. The elastic properties of the structure-optimized materials are computed, and the single-crystal and polycrystalline elastic constants are obtained to explain the intrinsic brittleness mechanism of TiAl alloys. Various concentrations of elemental doping are employed to optimize the performance of the alloys. A comparative analysis of the mechanical properties, electronic structure, and thermodynamic properties is conducted based on the computational results. The findings reveal that, while elemental doping reduces the hardness of the material to some extent, it significantly improves its ductility and machinability by reducing the directional strength of the covalent bonds in TiAl alloys. This provides theoretical guidance for advancing the development of TiAl alloys.http://www.sciencedirect.com/science/article/pii/S2238785425000791TiAl alloysFirst-principles calculationsBrittle-to-ductile transitionElemental doping |
| spellingShingle | Zewen Zhang Qinghua Song Yapeng Li Kunyu Li Jing Qin Zhanqiang Liu First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping Journal of Materials Research and Technology TiAl alloys First-principles calculations Brittle-to-ductile transition Elemental doping |
| title | First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping |
| title_full | First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping |
| title_fullStr | First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping |
| title_full_unstemmed | First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping |
| title_short | First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping |
| title_sort | first principles investigation on the brittleness mechanism of tial alloys and the effect of doping |
| topic | TiAl alloys First-principles calculations Brittle-to-ductile transition Elemental doping |
| url | http://www.sciencedirect.com/science/article/pii/S2238785425000791 |
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