First-principles study on the interfacial bonding strength and segregation at Mg/MgZn2 matrix interface
To understand the interface characteristics between the precipitate β2′ and the Mg matrix, and thus guide the development of new Mg-Zn alloys, we investigated the atomic interface structure, work of adhesion (Wad), and interfacial energy (γ) of Mg(0001)/β2'(MgZn2)(0001) interface, as well as th...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2024-10-01
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| Series: | Journal of Magnesium and Alloys |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2213956723000075 |
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| author | Longke Bao Peng Du Shengkun Xi Cuiping Wang Kaihong Zheng Rongpei Shi Guoqiang Xie Xingjun Liu |
| author_facet | Longke Bao Peng Du Shengkun Xi Cuiping Wang Kaihong Zheng Rongpei Shi Guoqiang Xie Xingjun Liu |
| author_sort | Longke Bao |
| collection | DOAJ |
| description | To understand the interface characteristics between the precipitate β2′ and the Mg matrix, and thus guide the development of new Mg-Zn alloys, we investigated the atomic interface structure, work of adhesion (Wad), and interfacial energy (γ) of Mg(0001)/β2'(MgZn2)(0001) interface, as well as the effect of segregation behavior of the introduced transition metal atoms (3d, 4d and 5d) on interfacial bonding strength. The calculated works of adhesion and interfacial energies dementated that the Zn2-terminated MT+HCP configuration is the most stable structure for all considered models. Take the Zn2- MT+HCP interface as the research object, estimated segregated energies (Eseg) reveal that added transition metal atoms prefer to segregate at Mg-I and Mg-II sites. The predicted Wad and charge density difference results reveal that the segregation of alloying additives employed may all strengthen Mg(0001)/MgZn2(0001) interface, with the enhancement effect of Os, Re, Tc, W, and Ru at the Mg-II site being the most pronounced. |
| format | Article |
| id | doaj-art-3dbad1a45f0d4ed4bfd03e5cbd22513d |
| institution | Kabale University |
| issn | 2213-9567 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | Journal of Magnesium and Alloys |
| spelling | doaj-art-3dbad1a45f0d4ed4bfd03e5cbd22513d2024-11-27T05:02:18ZengKeAi Communications Co., Ltd.Journal of Magnesium and Alloys2213-95672024-10-01121040534062First-principles study on the interfacial bonding strength and segregation at Mg/MgZn2 matrix interfaceLongke Bao0Peng Du1Shengkun Xi2Cuiping Wang3Kaihong Zheng4Rongpei Shi5Guoqiang Xie6Xingjun Liu7State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Shenzhen 518055, PR China; College of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen 518055, PR ChinaState Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Shenzhen 518055, PR China; College of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen 518055, PR ChinaState Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Shenzhen 518055, PR China; College of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen 518055, PR ChinaCollege of Materials Science and Engineering, Xiamen University, Xiamen 361005, PR ChinaInstitute of New Materials, Guangdong Academy of Sciences, Guangzhou 510650, PR ChinaState Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Shenzhen 518055, PR China; College of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen 518055, PR ChinaState Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Shenzhen 518055, PR China; College of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen 518055, PR ChinaState Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Shenzhen 518055, PR China; College of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen 518055, PR China; College of Materials Science and Engineering, Xiamen University, Xiamen 361005, PR China; Corresponding author at: State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Shenzhen 518055, PR China.To understand the interface characteristics between the precipitate β2′ and the Mg matrix, and thus guide the development of new Mg-Zn alloys, we investigated the atomic interface structure, work of adhesion (Wad), and interfacial energy (γ) of Mg(0001)/β2'(MgZn2)(0001) interface, as well as the effect of segregation behavior of the introduced transition metal atoms (3d, 4d and 5d) on interfacial bonding strength. The calculated works of adhesion and interfacial energies dementated that the Zn2-terminated MT+HCP configuration is the most stable structure for all considered models. Take the Zn2- MT+HCP interface as the research object, estimated segregated energies (Eseg) reveal that added transition metal atoms prefer to segregate at Mg-I and Mg-II sites. The predicted Wad and charge density difference results reveal that the segregation of alloying additives employed may all strengthen Mg(0001)/MgZn2(0001) interface, with the enhancement effect of Os, Re, Tc, W, and Ru at the Mg-II site being the most pronounced.http://www.sciencedirect.com/science/article/pii/S2213956723000075Mg/MgZn2 interfaceWork of adhesionInterfacial energyInterface segregation |
| spellingShingle | Longke Bao Peng Du Shengkun Xi Cuiping Wang Kaihong Zheng Rongpei Shi Guoqiang Xie Xingjun Liu First-principles study on the interfacial bonding strength and segregation at Mg/MgZn2 matrix interface Journal of Magnesium and Alloys Mg/MgZn2 interface Work of adhesion Interfacial energy Interface segregation |
| title | First-principles study on the interfacial bonding strength and segregation at Mg/MgZn2 matrix interface |
| title_full | First-principles study on the interfacial bonding strength and segregation at Mg/MgZn2 matrix interface |
| title_fullStr | First-principles study on the interfacial bonding strength and segregation at Mg/MgZn2 matrix interface |
| title_full_unstemmed | First-principles study on the interfacial bonding strength and segregation at Mg/MgZn2 matrix interface |
| title_short | First-principles study on the interfacial bonding strength and segregation at Mg/MgZn2 matrix interface |
| title_sort | first principles study on the interfacial bonding strength and segregation at mg mgzn2 matrix interface |
| topic | Mg/MgZn2 interface Work of adhesion Interfacial energy Interface segregation |
| url | http://www.sciencedirect.com/science/article/pii/S2213956723000075 |
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