First-principles design of high strength refractory high-entropy alloys
Valence electron concentration (VEC) is widely accepted as an effective guideline for designing the mechanical properties of Ti-containing refractory high-entropy alloys (RHEAs). In the present work, a series of Ti–Zr–Nb–Ta and Ti–Zr–Nb–Mo RHEAs with body-centered-cubic (bcc) structure are carefully...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-03-01
|
| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785424003582 |
| _version_ | 1797247861749972992 |
|---|---|
| author | Pengjing Liu Hualei Zhang Qingmiao Hu Xiangdong Ding Jun Sun |
| author_facet | Pengjing Liu Hualei Zhang Qingmiao Hu Xiangdong Ding Jun Sun |
| author_sort | Pengjing Liu |
| collection | DOAJ |
| description | Valence electron concentration (VEC) is widely accepted as an effective guideline for designing the mechanical properties of Ti-containing refractory high-entropy alloys (RHEAs). In the present work, a series of Ti–Zr–Nb–Ta and Ti–Zr–Nb–Mo RHEAs with body-centered-cubic (bcc) structure are carefully designed by tailoring their VEC through changing the alloying composition. The elastic properties and mechanical properties are systematically calculated by using a first-principles method. Comparison with available experimental data demonstrates that the employed approach accurately describes the VEC dependence of the elastic and mechanical properties of RHEAs. In general, the elastic stability, elastic properties, ideal shear strength, Vickers hardness, and yield strength increase, whereas Zener anisotropy decreases with increasing VEC. Among all the considered RHEAs, the most isotropic RHEA Ti30Zr30Nb20Mo20 has the best strength-ductility trade-off. Mo has a stronger solid solution strengthening effect than Ta. The higher strength associates with larger lattice distortion induced by increasing VEC. Both elastic stability and mechanical properties are related to the electronic density of states of the alloys. The present work sheds deep insight into the design of high-performance RHEAs through tailoring the VEC. |
| first_indexed | 2024-03-08T00:00:32Z |
| format | Article |
| id | doaj.art-2d93e26e8cf44dc5abb0f2ec2bd660b8 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-04-24T20:05:25Z |
| publishDate | 2024-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-2d93e26e8cf44dc5abb0f2ec2bd660b82024-03-24T06:58:11ZengElsevierJournal of Materials Research and Technology2238-78542024-03-012934203436First-principles design of high strength refractory high-entropy alloysPengjing Liu0Hualei Zhang1Qingmiao Hu2Xiangdong Ding3Jun Sun4State Key Laboratory for Mechanical Behavior of Materials, Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, 710049, ChinaState Key Laboratory for Mechanical Behavior of Materials, Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, 710049, China; Key Laboratory of Shaanxi Province for Craniofacial Precision Medicine Research, College of Stomatology, Xi'an Jiaotong University, Xi'an, 710049, China; Corresponding author. State Key Laboratory for Mechanical Behavior of Materials, Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, 710049, China.Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, 110016, ChinaState Key Laboratory for Mechanical Behavior of Materials, Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, 710049, ChinaState Key Laboratory for Mechanical Behavior of Materials, Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, 710049, ChinaValence electron concentration (VEC) is widely accepted as an effective guideline for designing the mechanical properties of Ti-containing refractory high-entropy alloys (RHEAs). In the present work, a series of Ti–Zr–Nb–Ta and Ti–Zr–Nb–Mo RHEAs with body-centered-cubic (bcc) structure are carefully designed by tailoring their VEC through changing the alloying composition. The elastic properties and mechanical properties are systematically calculated by using a first-principles method. Comparison with available experimental data demonstrates that the employed approach accurately describes the VEC dependence of the elastic and mechanical properties of RHEAs. In general, the elastic stability, elastic properties, ideal shear strength, Vickers hardness, and yield strength increase, whereas Zener anisotropy decreases with increasing VEC. Among all the considered RHEAs, the most isotropic RHEA Ti30Zr30Nb20Mo20 has the best strength-ductility trade-off. Mo has a stronger solid solution strengthening effect than Ta. The higher strength associates with larger lattice distortion induced by increasing VEC. Both elastic stability and mechanical properties are related to the electronic density of states of the alloys. The present work sheds deep insight into the design of high-performance RHEAs through tailoring the VEC.http://www.sciencedirect.com/science/article/pii/S2238785424003582Multi-principal element alloysSolid solution strengtheningHardness and strengthElastic propertiesAnisotropyAb initio calculations |
| spellingShingle | Pengjing Liu Hualei Zhang Qingmiao Hu Xiangdong Ding Jun Sun First-principles design of high strength refractory high-entropy alloys Journal of Materials Research and Technology Multi-principal element alloys Solid solution strengthening Hardness and strength Elastic properties Anisotropy Ab initio calculations |
| title | First-principles design of high strength refractory high-entropy alloys |
| title_full | First-principles design of high strength refractory high-entropy alloys |
| title_fullStr | First-principles design of high strength refractory high-entropy alloys |
| title_full_unstemmed | First-principles design of high strength refractory high-entropy alloys |
| title_short | First-principles design of high strength refractory high-entropy alloys |
| title_sort | first principles design of high strength refractory high entropy alloys |
| topic | Multi-principal element alloys Solid solution strengthening Hardness and strength Elastic properties Anisotropy Ab initio calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2238785424003582 |
| work_keys_str_mv | AT pengjingliu firstprinciplesdesignofhighstrengthrefractoryhighentropyalloys AT hualeizhang firstprinciplesdesignofhighstrengthrefractoryhighentropyalloys AT qingmiaohu firstprinciplesdesignofhighstrengthrefractoryhighentropyalloys AT xiangdongding firstprinciplesdesignofhighstrengthrefractoryhighentropyalloys AT junsun firstprinciplesdesignofhighstrengthrefractoryhighentropyalloys |