Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf)
Abstract Half Heusler materials exhibit excellent thermoelectric and mechanical properties, rendering them potential candidates for advanced thermoelectric devices. Currently, the developments on interrelated devices are impeded by their inherent brittleness and limited ductility. Nevertheless, it e...
| Главные авторы: | , , , , , , , , , |
|---|---|
| Формат: | Статья |
| Язык: | English |
| Опубликовано: |
Nature Portfolio
2024-03-01
|
| Серии: | npj Computational Materials |
| Online-ссылка: | https://doi.org/10.1038/s41524-024-01238-1 |
| _version_ | 1827301029910151168 |
|---|---|
| author | Haoqin Ma Xiege Huang Zhongtao Lu Xiaobin Feng Bo Duan Wenjuan Li Yinhan Liu Pengcheng Zhai Guodong Li Qingjie Zhang |
| author_facet | Haoqin Ma Xiege Huang Zhongtao Lu Xiaobin Feng Bo Duan Wenjuan Li Yinhan Liu Pengcheng Zhai Guodong Li Qingjie Zhang |
| author_sort | Haoqin Ma |
| collection | DOAJ |
| description | Abstract Half Heusler materials exhibit excellent thermoelectric and mechanical properties, rendering them potential candidates for advanced thermoelectric devices. Currently, the developments on interrelated devices are impeded by their inherent brittleness and limited ductility. Nevertheless, it exists the potential ductility on half Heusler materials with face-centered cubic sub-lattices through the expectation of the occurrence of shear-induced ‘catching bonds’ which can result in excellent ductility on other face-centered cubic materials. This work focuses on half Heusler thermoelectric materials XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf), the shear deformation failure processes are deeply investigated through the first principle calculations. Shear-induced ‘catching bonds’ are found on XFeSb (X = Nb, Ta) along the (111)/<-1-12> slip system, which releases the internal stress and exactly resulting in the potential ductility. According to the thermodynamic criterion based on generalized stacking fault energy, the essence of shear-induced ‘catching bonds’ are interpreted as the (111)/<-110> slips formed by several 1/3(111)/<-1-12> partial dislocations motions. During the (111)/<-1-12> shear on SnNiY (Y = Ti, Zr, Hf), the structural integrity is maintained without inducing ‘catching bonds’. Different deformation processes occurring in the identical crystal structure are elucidated through the energy explanation, revealing that shear-induced ‘catching bonds’ originate from the crystal plane cleavage on the (111) plane. The present works offer significant advantages for the assessment and comprehension of shear-induced ‘catching bonds’ in other materials and facilitate the development of XFeSb (X = Nb, Ta)-based thermoelectric devices with excellent ductility. |
| first_indexed | 2024-04-24T16:16:08Z |
| format | Article |
| id | doaj.art-0caa397625214b5984b3b8434246ff78 |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-04-24T16:16:08Z |
| publishDate | 2024-03-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-0caa397625214b5984b3b8434246ff782024-03-31T11:26:44ZengNature Portfolionpj Computational Materials2057-39602024-03-011011810.1038/s41524-024-01238-1Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf)Haoqin Ma0Xiege Huang1Zhongtao Lu2Xiaobin Feng3Bo Duan4Wenjuan Li5Yinhan Liu6Pengcheng Zhai7Guodong Li8Qingjie Zhang9Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyHubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, School of Science, Wuhan University of TechnologyAbstract Half Heusler materials exhibit excellent thermoelectric and mechanical properties, rendering them potential candidates for advanced thermoelectric devices. Currently, the developments on interrelated devices are impeded by their inherent brittleness and limited ductility. Nevertheless, it exists the potential ductility on half Heusler materials with face-centered cubic sub-lattices through the expectation of the occurrence of shear-induced ‘catching bonds’ which can result in excellent ductility on other face-centered cubic materials. This work focuses on half Heusler thermoelectric materials XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf), the shear deformation failure processes are deeply investigated through the first principle calculations. Shear-induced ‘catching bonds’ are found on XFeSb (X = Nb, Ta) along the (111)/<-1-12> slip system, which releases the internal stress and exactly resulting in the potential ductility. According to the thermodynamic criterion based on generalized stacking fault energy, the essence of shear-induced ‘catching bonds’ are interpreted as the (111)/<-110> slips formed by several 1/3(111)/<-1-12> partial dislocations motions. During the (111)/<-1-12> shear on SnNiY (Y = Ti, Zr, Hf), the structural integrity is maintained without inducing ‘catching bonds’. Different deformation processes occurring in the identical crystal structure are elucidated through the energy explanation, revealing that shear-induced ‘catching bonds’ originate from the crystal plane cleavage on the (111) plane. The present works offer significant advantages for the assessment and comprehension of shear-induced ‘catching bonds’ in other materials and facilitate the development of XFeSb (X = Nb, Ta)-based thermoelectric devices with excellent ductility.https://doi.org/10.1038/s41524-024-01238-1 |
| spellingShingle | Haoqin Ma Xiege Huang Zhongtao Lu Xiaobin Feng Bo Duan Wenjuan Li Yinhan Liu Pengcheng Zhai Guodong Li Qingjie Zhang Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf) npj Computational Materials |
| title | Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf) |
| title_full | Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf) |
| title_fullStr | Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf) |
| title_full_unstemmed | Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf) |
| title_short | Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf) |
| title_sort | origin of shear induced catching bonds on half heusler thermoelectric compounds xfesb x nb ta and snniy y ti zr hf |
| url | https://doi.org/10.1038/s41524-024-01238-1 |
| work_keys_str_mv | AT haoqinma originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf AT xiegehuang originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf AT zhongtaolu originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf AT xiaobinfeng originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf AT boduan originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf AT wenjuanli originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf AT yinhanliu originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf AT pengchengzhai originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf AT guodongli originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf AT qingjiezhang originofshearinducedcatchingbondsonhalfheuslerthermoelectriccompoundsxfesbxnbtaandsnniyytizrhf |