Tensile properties and fracture mechanism of the Ti2AlC(0001)/TiAl(111) interface: Insights from a first-principles study
A combination of three methods, Griffith theory, work of interface separation, and first-principles tensile simulations, has been applied to uncover the Ti2AlC/TiAl interface's tensile properties and fracture mechanisms. The results show that the three methods give consistent fracture locations...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-11-01
|
| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423025723 |
| _version_ | 1797301513211609088 |
|---|---|
| author | Xin Pei Meini Yuan Pengfei Zhou Jiawei Zhu Wei Yang Xiaosheng Zhou Yuhong Zhao Xingquan Shen |
| author_facet | Xin Pei Meini Yuan Pengfei Zhou Jiawei Zhu Wei Yang Xiaosheng Zhou Yuhong Zhao Xingquan Shen |
| author_sort | Xin Pei |
| collection | DOAJ |
| description | A combination of three methods, Griffith theory, work of interface separation, and first-principles tensile simulations, has been applied to uncover the Ti2AlC/TiAl interface's tensile properties and fracture mechanisms. The results show that the three methods give consistent fracture locations when considering the interface elastic energy for work of interface separation, i.e., C-hcp-hollow-BCA fractures inside the TiAl bulk, while Al-fcc-hollow-ACB, Ti(C)-hcp-hollow-ABC, and Ti(Al)-hcp-hollow-BAC all fracture at the interface; Ti(C)-hcp-hollow-ABC has a maximum critical strain (20 %) and the strongest ideal tensile strength (29.32 GPa), because it has a greater deformation energy at the inflection point and it doesn't fracture when Ti(Al)-hcp-hollow-BAC is fully fractured, and the PDOS shape of the interface's Ti atoms exhibits a higher degree of consistency during the tensile process, and the C atoms of the Ti2AlC-2 layer in the Ti(C)-hcp-hollow-ABC exert a strong influence on the Ti atoms at the interface; the fracture mechanism of the Ti2AlC/TiAl interface structure includes the formation of electron holes, the holes increasing, the formation of microcracks, microcracks increasing, the formation of electron depletion region due to a sharp increase in the bond length and the interlayer spacing, followed by a complete fracture. |
| first_indexed | 2024-03-07T23:23:40Z |
| format | Article |
| id | doaj.art-423705206447482b88c754a2024ca8f4 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-03-07T23:23:40Z |
| publishDate | 2023-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-423705206447482b88c754a2024ca8f42024-02-21T05:26:23ZengElsevierJournal of Materials Research and Technology2238-78542023-11-012734243435Tensile properties and fracture mechanism of the Ti2AlC(0001)/TiAl(111) interface: Insights from a first-principles studyXin Pei0Meini Yuan1Pengfei Zhou2Jiawei Zhu3Wei Yang4Xiaosheng Zhou5Yuhong Zhao6Xingquan Shen7School of Mechanical and Electrical Engineering, North University of China, Taiyuan 030051, ChinaSchool of Mechanical and Electrical Engineering, North University of China, Taiyuan 030051, China; School of Aerospace Engineering, North University of China, Taiyuan 030051, China; Corresponding author. School of Mechanical and Electrical Engineering, North University of China, Taiyuan 030051, China.School of Mechanical and Electrical Engineering, North University of China, Taiyuan 030051, ChinaSchool of Aerospace Engineering, North University of China, Taiyuan 030051, ChinaSchool of Aerospace Engineering, North University of China, Taiyuan 030051, ChinaSchool of Mechanical Engineering, North University of China, Taiyuan 030051, ChinaSchool of Materials Science and Engineering, North University of China, Taiyuan 030051, China; Corresponding author.School of Mechanical Engineering, North University of China, Taiyuan 030051, China; Corresponding author.A combination of three methods, Griffith theory, work of interface separation, and first-principles tensile simulations, has been applied to uncover the Ti2AlC/TiAl interface's tensile properties and fracture mechanisms. The results show that the three methods give consistent fracture locations when considering the interface elastic energy for work of interface separation, i.e., C-hcp-hollow-BCA fractures inside the TiAl bulk, while Al-fcc-hollow-ACB, Ti(C)-hcp-hollow-ABC, and Ti(Al)-hcp-hollow-BAC all fracture at the interface; Ti(C)-hcp-hollow-ABC has a maximum critical strain (20 %) and the strongest ideal tensile strength (29.32 GPa), because it has a greater deformation energy at the inflection point and it doesn't fracture when Ti(Al)-hcp-hollow-BAC is fully fractured, and the PDOS shape of the interface's Ti atoms exhibits a higher degree of consistency during the tensile process, and the C atoms of the Ti2AlC-2 layer in the Ti(C)-hcp-hollow-ABC exert a strong influence on the Ti atoms at the interface; the fracture mechanism of the Ti2AlC/TiAl interface structure includes the formation of electron holes, the holes increasing, the formation of microcracks, microcracks increasing, the formation of electron depletion region due to a sharp increase in the bond length and the interlayer spacing, followed by a complete fracture.http://www.sciencedirect.com/science/article/pii/S2238785423025723Griffth theoryWork of interface separationFirst-principles tensile simulationsTensile propertiesFracture mechanism |
| spellingShingle | Xin Pei Meini Yuan Pengfei Zhou Jiawei Zhu Wei Yang Xiaosheng Zhou Yuhong Zhao Xingquan Shen Tensile properties and fracture mechanism of the Ti2AlC(0001)/TiAl(111) interface: Insights from a first-principles study Journal of Materials Research and Technology Griffth theory Work of interface separation First-principles tensile simulations Tensile properties Fracture mechanism |
| title | Tensile properties and fracture mechanism of the Ti2AlC(0001)/TiAl(111) interface: Insights from a first-principles study |
| title_full | Tensile properties and fracture mechanism of the Ti2AlC(0001)/TiAl(111) interface: Insights from a first-principles study |
| title_fullStr | Tensile properties and fracture mechanism of the Ti2AlC(0001)/TiAl(111) interface: Insights from a first-principles study |
| title_full_unstemmed | Tensile properties and fracture mechanism of the Ti2AlC(0001)/TiAl(111) interface: Insights from a first-principles study |
| title_short | Tensile properties and fracture mechanism of the Ti2AlC(0001)/TiAl(111) interface: Insights from a first-principles study |
| title_sort | tensile properties and fracture mechanism of the ti2alc 0001 tial 111 interface insights from a first principles study |
| topic | Griffth theory Work of interface separation First-principles tensile simulations Tensile properties Fracture mechanism |
| url | http://www.sciencedirect.com/science/article/pii/S2238785423025723 |
| work_keys_str_mv | AT xinpei tensilepropertiesandfracturemechanismoftheti2alc0001tial111interfaceinsightsfromafirstprinciplesstudy AT meiniyuan tensilepropertiesandfracturemechanismoftheti2alc0001tial111interfaceinsightsfromafirstprinciplesstudy AT pengfeizhou tensilepropertiesandfracturemechanismoftheti2alc0001tial111interfaceinsightsfromafirstprinciplesstudy AT jiaweizhu tensilepropertiesandfracturemechanismoftheti2alc0001tial111interfaceinsightsfromafirstprinciplesstudy AT weiyang tensilepropertiesandfracturemechanismoftheti2alc0001tial111interfaceinsightsfromafirstprinciplesstudy AT xiaoshengzhou tensilepropertiesandfracturemechanismoftheti2alc0001tial111interfaceinsightsfromafirstprinciplesstudy AT yuhongzhao tensilepropertiesandfracturemechanismoftheti2alc0001tial111interfaceinsightsfromafirstprinciplesstudy AT xingquanshen tensilepropertiesandfracturemechanismoftheti2alc0001tial111interfaceinsightsfromafirstprinciplesstudy |