Zero-hysteresis superelastic Co33Cr16Ti1Ga7Si7 alloy was designed through element doping: First-principle calculation
Owing to the unique re-entrant martensitic transformation behavior, Co2Cr(Ga,Si) alloy received extensive attention and investigation. Nevertheless, the Co2Cr(Ga,Si) alloy exhibits pronounced stress hysteresis across a broad near-room temperature range, which limits their application in aerospace ac...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-05-01
|
| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785425007811 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850187754839736320 |
|---|---|
| author | Wenbin Zhao Yi Zhao Haosen Yuan Baoyin Liu Renwei Chen Jian Li Changlong Tan |
| author_facet | Wenbin Zhao Yi Zhao Haosen Yuan Baoyin Liu Renwei Chen Jian Li Changlong Tan |
| author_sort | Wenbin Zhao |
| collection | DOAJ |
| description | Owing to the unique re-entrant martensitic transformation behavior, Co2Cr(Ga,Si) alloy received extensive attention and investigation. Nevertheless, the Co2Cr(Ga,Si) alloy exhibits pronounced stress hysteresis across a broad near-room temperature range, which limits their application in aerospace actuators. Significantly, this work calculated the stress-strain curve by doping four elements (Ti, Fe, Nb, Zr) via the first-principle calculation. It was found that the Ti-doped alloy has zero-stress hysteresis and low driving force. Moreover, the mechanism of zero-hysteresis and low driving force is revealed from the perspective of energy and electron respectively. From the energy perspective, the average rate of energy change explains that the zero-hysteresis of the Co33Cr16Ti1Ga7Si7 alloy is due to the lower energy dissipation during the phase transformation than the undoped alloy. The small change rate of Helmholtz free energy indicates that the Co33Cr16Ti1Ga7Si7 alloy has a low driving stress. From the electronic point of view, the density of states results demonstrate that the low driving force originate from the binding of d-orbitals among Ti, Co, and Cr elements, leading to a reduction in system energy and consequently requiring lower stress to induce the phase transformation. The charge density calculation results show that the interaction between Ti atoms and Co atoms in the Ti-doped alloy is weakened, leading to a decrease in driving force. Our research successfully designed the Co33Cr16Ti1Ga7Si7 superelastic shape memory alloy with zero-hysteresis and sheds light on the mechanism of superelasticity in shape memory alloy. |
| format | Article |
| id | doaj-art-f7ffa9df4f0141c790ff5ea87381df5c |
| institution | OA Journals |
| issn | 2238-7854 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj-art-f7ffa9df4f0141c790ff5ea87381df5c2025-08-20T02:16:02ZengElsevierJournal of Materials Research and Technology2238-78542025-05-01363898390510.1016/j.jmrt.2025.03.271Zero-hysteresis superelastic Co33Cr16Ti1Ga7Si7 alloy was designed through element doping: First-principle calculationWenbin Zhao0Yi Zhao1Haosen Yuan2Baoyin Liu3Renwei Chen4Jian Li5Changlong Tan6School of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, 150080, ChinaSchool of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, 150080, ChinaSchool of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, 150080, ChinaSchool of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, 150080, ChinaSchool of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, 150080, ChinaSchool of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, 150080, China; Weihai Polycrystalline Tungsten Molybdenum Technology Co., Ltd, Weihai, 264200, ChinaSchool of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin, 150080, China; Corresponding author.Owing to the unique re-entrant martensitic transformation behavior, Co2Cr(Ga,Si) alloy received extensive attention and investigation. Nevertheless, the Co2Cr(Ga,Si) alloy exhibits pronounced stress hysteresis across a broad near-room temperature range, which limits their application in aerospace actuators. Significantly, this work calculated the stress-strain curve by doping four elements (Ti, Fe, Nb, Zr) via the first-principle calculation. It was found that the Ti-doped alloy has zero-stress hysteresis and low driving force. Moreover, the mechanism of zero-hysteresis and low driving force is revealed from the perspective of energy and electron respectively. From the energy perspective, the average rate of energy change explains that the zero-hysteresis of the Co33Cr16Ti1Ga7Si7 alloy is due to the lower energy dissipation during the phase transformation than the undoped alloy. The small change rate of Helmholtz free energy indicates that the Co33Cr16Ti1Ga7Si7 alloy has a low driving stress. From the electronic point of view, the density of states results demonstrate that the low driving force originate from the binding of d-orbitals among Ti, Co, and Cr elements, leading to a reduction in system energy and consequently requiring lower stress to induce the phase transformation. The charge density calculation results show that the interaction between Ti atoms and Co atoms in the Ti-doped alloy is weakened, leading to a decrease in driving force. Our research successfully designed the Co33Cr16Ti1Ga7Si7 superelastic shape memory alloy with zero-hysteresis and sheds light on the mechanism of superelasticity in shape memory alloy.http://www.sciencedirect.com/science/article/pii/S2238785425007811SuperelasticityFirst-principle calculationStress hysteresisDriving forceRe-entrant martensitic transformation |
| spellingShingle | Wenbin Zhao Yi Zhao Haosen Yuan Baoyin Liu Renwei Chen Jian Li Changlong Tan Zero-hysteresis superelastic Co33Cr16Ti1Ga7Si7 alloy was designed through element doping: First-principle calculation Journal of Materials Research and Technology Superelasticity First-principle calculation Stress hysteresis Driving force Re-entrant martensitic transformation |
| title | Zero-hysteresis superelastic Co33Cr16Ti1Ga7Si7 alloy was designed through element doping: First-principle calculation |
| title_full | Zero-hysteresis superelastic Co33Cr16Ti1Ga7Si7 alloy was designed through element doping: First-principle calculation |
| title_fullStr | Zero-hysteresis superelastic Co33Cr16Ti1Ga7Si7 alloy was designed through element doping: First-principle calculation |
| title_full_unstemmed | Zero-hysteresis superelastic Co33Cr16Ti1Ga7Si7 alloy was designed through element doping: First-principle calculation |
| title_short | Zero-hysteresis superelastic Co33Cr16Ti1Ga7Si7 alloy was designed through element doping: First-principle calculation |
| title_sort | zero hysteresis superelastic co33cr16ti1ga7si7 alloy was designed through element doping first principle calculation |
| topic | Superelasticity First-principle calculation Stress hysteresis Driving force Re-entrant martensitic transformation |
| url | http://www.sciencedirect.com/science/article/pii/S2238785425007811 |
| work_keys_str_mv | AT wenbinzhao zerohysteresissuperelasticco33cr16ti1ga7si7alloywasdesignedthroughelementdopingfirstprinciplecalculation AT yizhao zerohysteresissuperelasticco33cr16ti1ga7si7alloywasdesignedthroughelementdopingfirstprinciplecalculation AT haosenyuan zerohysteresissuperelasticco33cr16ti1ga7si7alloywasdesignedthroughelementdopingfirstprinciplecalculation AT baoyinliu zerohysteresissuperelasticco33cr16ti1ga7si7alloywasdesignedthroughelementdopingfirstprinciplecalculation AT renweichen zerohysteresissuperelasticco33cr16ti1ga7si7alloywasdesignedthroughelementdopingfirstprinciplecalculation AT jianli zerohysteresissuperelasticco33cr16ti1ga7si7alloywasdesignedthroughelementdopingfirstprinciplecalculation AT changlongtan zerohysteresissuperelasticco33cr16ti1ga7si7alloywasdesignedthroughelementdopingfirstprinciplecalculation |