Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation study
Hexagonal crystal MgAlB _4 is a strengthening phase in Al matrix composites, which can significantly improve ultimate tensile strength. In this paper, the surface perform, interfacial bonding characteristic, fracture mechanism, and electronic properties of the Al(111)/MgAlB _4 (0001) interface were...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/acee47 |
| _version_ | 1797687228502114304 |
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| author | Mingjie Wang Yijie Zhang Hongxing Zheng Zhongyun Ru Xiaoyu Yang |
| author_facet | Mingjie Wang Yijie Zhang Hongxing Zheng Zhongyun Ru Xiaoyu Yang |
| author_sort | Mingjie Wang |
| collection | DOAJ |
| description | Hexagonal crystal MgAlB _4 is a strengthening phase in Al matrix composites, which can significantly improve ultimate tensile strength. In this paper, the surface perform, interfacial bonding characteristic, fracture mechanism, and electronic properties of the Al(111)/MgAlB _4 (0001) interface were thoroughly investigated by the first principles method. The results reveal that the top-site and bridge-site configurations were more unstable than the hollow-site. Besides, from the calculated results of interfacial energy and work of adhesion, the hollow-stacked Al(111)/B(Al)-terminated/MgAlB _4 (0001) interface expresses stronger stability than other interfacial models, which is attributable to the higher work of adhesion and lower interfacial energy of the hollow-stacked Al(111)/B(Al)-terminated/MgAlB _4 (0001) interface. Analysis of electronic structure reveals that the Al-termination and Mg-termination Al(111)/MgAlB _4 (0001) interface presents Al-Al and Al-Mg metallic bonds at the interface, respectively, but the B(Al)-termination Al(111)/MgAlB _4 (0001) interface expresses strong Al-B covalent bonds characteristic, which leads to the highest interface stability. The results of tensile fracture revealed that the HCP stacked B(Al)-termination interface transferred the external stress to Al bulk, due to the Al-B covalent bond formed near the interface. Therefore, ceramic phase MgAlB _4 can effectively promote the particle reinforcement of Al matrix composites. |
| first_indexed | 2024-03-12T01:16:13Z |
| format | Article |
| id | doaj.art-ffd9cf45176248bdbbc030a8ba1cb1a8 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T01:16:13Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-ffd9cf45176248bdbbc030a8ba1cb1a82023-09-13T12:52:03ZengIOP PublishingMaterials Research Express2053-15912023-01-0110909650910.1088/2053-1591/acee47Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation studyMingjie Wang0Yijie Zhang1Hongxing Zheng2Zhongyun Ru3Xiaoyu Yang4School of Materials Science and Engineering, Shanghai University , Shanghai, 030051, People’s Republic of China; Dongliang Aluminum Industry Co., Ltd, Huzhou, 313000, People’s Republic of China; School of Intelligent Manufacturing, Huanghuai University , Zhumadian, 463000, People’s Republic of ChinaDongliang Aluminum Industry Co., Ltd, Huzhou, 313000, People’s Republic of ChinaSchool of Materials Science and Engineering, Shanghai University , Shanghai, 030051, People’s Republic of ChinaDongliang Aluminum Industry Co., Ltd, Huzhou, 313000, People’s Republic of ChinaChina weapon Industries Group No 52 Research Institute, Ningbo, 315048, People’s Republic of ChinaHexagonal crystal MgAlB _4 is a strengthening phase in Al matrix composites, which can significantly improve ultimate tensile strength. In this paper, the surface perform, interfacial bonding characteristic, fracture mechanism, and electronic properties of the Al(111)/MgAlB _4 (0001) interface were thoroughly investigated by the first principles method. The results reveal that the top-site and bridge-site configurations were more unstable than the hollow-site. Besides, from the calculated results of interfacial energy and work of adhesion, the hollow-stacked Al(111)/B(Al)-terminated/MgAlB _4 (0001) interface expresses stronger stability than other interfacial models, which is attributable to the higher work of adhesion and lower interfacial energy of the hollow-stacked Al(111)/B(Al)-terminated/MgAlB _4 (0001) interface. Analysis of electronic structure reveals that the Al-termination and Mg-termination Al(111)/MgAlB _4 (0001) interface presents Al-Al and Al-Mg metallic bonds at the interface, respectively, but the B(Al)-termination Al(111)/MgAlB _4 (0001) interface expresses strong Al-B covalent bonds characteristic, which leads to the highest interface stability. The results of tensile fracture revealed that the HCP stacked B(Al)-termination interface transferred the external stress to Al bulk, due to the Al-B covalent bond formed near the interface. Therefore, ceramic phase MgAlB _4 can effectively promote the particle reinforcement of Al matrix composites.https://doi.org/10.1088/2053-1591/acee47first-principlesAl(111)/MgAlB4(0001) interfaceinterfacial energyelectronic structuretensile fracture |
| spellingShingle | Mingjie Wang Yijie Zhang Hongxing Zheng Zhongyun Ru Xiaoyu Yang Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation study Materials Research Express first-principles Al(111)/MgAlB4(0001) interface interfacial energy electronic structure tensile fracture |
| title | Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation study |
| title_full | Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation study |
| title_fullStr | Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation study |
| title_full_unstemmed | Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation study |
| title_short | Mechanical properties and fracture behavior of Al(111)/MgAlB4(0001) interface in Al matrix composites: a first-principle calculation study |
| title_sort | mechanical properties and fracture behavior of al 111 mgalb4 0001 interface in al matrix composites a first principle calculation study |
| topic | first-principles Al(111)/MgAlB4(0001) interface interfacial energy electronic structure tensile fracture |
| url | https://doi.org/10.1088/2053-1591/acee47 |
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