First-Principles Computation of Microscopic Mechanical Properties and Atomic Migration Behavior for Al<sub>4</sub>Si Aluminum Alloy
In this paper, the interfacial behavior and the atom diffusion behavior of an Al<sub>4</sub>Si alloy were systematically investigated by means of first-principles calculations. The K-points and cutoff energy of the computational system were determined by convergence tests, and the surfac...
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MDPI AG
2023-09-01
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| author | Jingtao Huang Jingteng Xue Mingwei Li Yuan Cheng Zhonghong Lai Jin Hu Fei Zhou Nan Qu Yong Liu Jingchuan Zhu |
| author_facet | Jingtao Huang Jingteng Xue Mingwei Li Yuan Cheng Zhonghong Lai Jin Hu Fei Zhou Nan Qu Yong Liu Jingchuan Zhu |
| author_sort | Jingtao Huang |
| collection | DOAJ |
| description | In this paper, the interfacial behavior and the atom diffusion behavior of an Al<sub>4</sub>Si alloy were systematically investigated by means of first-principles calculations. The K-points and cutoff energy of the computational system were determined by convergence tests, and the surface energies for five different surfaces of Al<sub>4</sub>Si alloys were investigated. Among the five surfaces investigated for Al<sub>4</sub>Si, it was found that the (111) surface was the surface with the lowest surface energy. Subsequently, we investigated the interfacial stability of the (111) surface and found that there were two types of interfaces, the Al/Al interface and the Al/Si interface. The fracture energies and theoretical strengths of the two interfaces were calculated; the results show that the Al/Al interface had the highest interfacial strength, and the calculation of their electronic results explained the above phenomenon. Subsequently, we investigated the diffusion and migration behavior of Si atoms in the alloy system, mainly in the form of vacancies. We considered the diffusion of Si atoms in vacancies of Al and Si atoms, respectively; the results showed that Si atoms are more susceptible to diffusive migration to Al atomic vacancies than to Si atomic vacancies. The results of the calculations on the micromechanics of aluminum alloys, as well as the diffusion migration behavior, provide a theoretical basis for the further development of new aluminum alloys. |
| first_indexed | 2024-03-10T22:27:51Z |
| format | Article |
| id | doaj.art-4a64ab17364d4446a4c22c667a0da435 |
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| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-10T22:27:51Z |
| publishDate | 2023-09-01 |
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| series | Metals |
| spelling | doaj.art-4a64ab17364d4446a4c22c667a0da4352023-11-19T11:57:31ZengMDPI AGMetals2075-47012023-09-01139162210.3390/met13091622First-Principles Computation of Microscopic Mechanical Properties and Atomic Migration Behavior for Al<sub>4</sub>Si Aluminum AlloyJingtao Huang0Jingteng Xue1Mingwei Li2Yuan Cheng3Zhonghong Lai4Jin Hu5Fei Zhou6Nan Qu7Yong Liu8Jingchuan Zhu9School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, ChinaSchool of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, ChinaNational Key Laboratory for Precision Hot Processing of Metals, Harbin Institute of Technology, Harbin 150001, ChinaNational Key Laboratory of Science and Technology on Advanced Composites in Special Environments, Harbin Institute of Technology, Harbin 150001, ChinaCenter for Analysis, Measurement and Computing, Harbin Institute of Technology, Harbin 150001, ChinaSchool of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, ChinaState Key Laboratory for Environment-Friendly Energy Materials, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, ChinaSchool of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, ChinaSchool of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, ChinaSchool of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, ChinaIn this paper, the interfacial behavior and the atom diffusion behavior of an Al<sub>4</sub>Si alloy were systematically investigated by means of first-principles calculations. The K-points and cutoff energy of the computational system were determined by convergence tests, and the surface energies for five different surfaces of Al<sub>4</sub>Si alloys were investigated. Among the five surfaces investigated for Al<sub>4</sub>Si, it was found that the (111) surface was the surface with the lowest surface energy. Subsequently, we investigated the interfacial stability of the (111) surface and found that there were two types of interfaces, the Al/Al interface and the Al/Si interface. The fracture energies and theoretical strengths of the two interfaces were calculated; the results show that the Al/Al interface had the highest interfacial strength, and the calculation of their electronic results explained the above phenomenon. Subsequently, we investigated the diffusion and migration behavior of Si atoms in the alloy system, mainly in the form of vacancies. We considered the diffusion of Si atoms in vacancies of Al and Si atoms, respectively; the results showed that Si atoms are more susceptible to diffusive migration to Al atomic vacancies than to Si atomic vacancies. The results of the calculations on the micromechanics of aluminum alloys, as well as the diffusion migration behavior, provide a theoretical basis for the further development of new aluminum alloys.https://www.mdpi.com/2075-4701/13/9/1622aluminum alloyinterface stabilitydiffusion migration behaviormicro-mechanical propertiesfirst-principles calculations |
| spellingShingle | Jingtao Huang Jingteng Xue Mingwei Li Yuan Cheng Zhonghong Lai Jin Hu Fei Zhou Nan Qu Yong Liu Jingchuan Zhu First-Principles Computation of Microscopic Mechanical Properties and Atomic Migration Behavior for Al<sub>4</sub>Si Aluminum Alloy Metals aluminum alloy interface stability diffusion migration behavior micro-mechanical properties first-principles calculations |
| title | First-Principles Computation of Microscopic Mechanical Properties and Atomic Migration Behavior for Al<sub>4</sub>Si Aluminum Alloy |
| title_full | First-Principles Computation of Microscopic Mechanical Properties and Atomic Migration Behavior for Al<sub>4</sub>Si Aluminum Alloy |
| title_fullStr | First-Principles Computation of Microscopic Mechanical Properties and Atomic Migration Behavior for Al<sub>4</sub>Si Aluminum Alloy |
| title_full_unstemmed | First-Principles Computation of Microscopic Mechanical Properties and Atomic Migration Behavior for Al<sub>4</sub>Si Aluminum Alloy |
| title_short | First-Principles Computation of Microscopic Mechanical Properties and Atomic Migration Behavior for Al<sub>4</sub>Si Aluminum Alloy |
| title_sort | first principles computation of microscopic mechanical properties and atomic migration behavior for al sub 4 sub si aluminum alloy |
| topic | aluminum alloy interface stability diffusion migration behavior micro-mechanical properties first-principles calculations |
| url | https://www.mdpi.com/2075-4701/13/9/1622 |
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