Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni<sub>3</sub>Al(100) Eutectic Structures
In this paper, the interfacial stabilities of six different stacking interface configurations of Ni(100)/Ni<sub>3</sub>Al(100) eutectic structures with AlNi termination and Ni termination are calculated by using first-principles methods. The calculated adhesion work and interface energy...
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MDPI AG
2023-01-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/2/199 |
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| author | Zongye Ding Weimin Long Yongtao Jiu Tianxing Yang Sujuan Zhong Jingwei Yang Weijie Fu Jian Qiao |
| author_facet | Zongye Ding Weimin Long Yongtao Jiu Tianxing Yang Sujuan Zhong Jingwei Yang Weijie Fu Jian Qiao |
| author_sort | Zongye Ding |
| collection | DOAJ |
| description | In this paper, the interfacial stabilities of six different stacking interface configurations of Ni(100)/Ni<sub>3</sub>Al(100) eutectic structures with AlNi termination and Ni termination are calculated by using first-principles methods. The calculated adhesion work and interface energy indicate that the “Center” site stacking interface configurations are more stable than the “Top” and “Bridge” site stacking interface models. The partial density of states (PDOS) and the charge density difference confirm that the bonding characteristic of the Ni-terminated “Center” site stacking interface of the Ni(100)/Ni<sub>3</sub>Al(100) eutectic structure is metallic, while the bond at the AlNi-terminated “Center” site interface is a combination of covalent and metallic bonds. A comprehensive analysis of the interface energy, PDOS and charge density difference confirms that the AlNi-terminated “Center” site stacking interface configuration of the Ni(100)/Ni<sub>3</sub>Al(100) eutectic structure is the most stable eutectic interface model. |
| first_indexed | 2024-03-11T08:59:05Z |
| format | Article |
| id | doaj.art-851dc4ed1c7f40e4bf770c5c1bdc3517 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-11T08:59:05Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-851dc4ed1c7f40e4bf770c5c1bdc35172023-11-16T19:54:50ZengMDPI AGCrystals2073-43522023-01-0113219910.3390/cryst13020199Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni<sub>3</sub>Al(100) Eutectic StructuresZongye Ding0Weimin Long1Yongtao Jiu2Tianxing Yang3Sujuan Zhong4Jingwei Yang5Weijie Fu6Jian Qiao7School of Mechatronic Engineering and Automation, Foshan University, Foshan 528225, ChinaState Key Laboratory of Advanced Brazing Filler Metals & Technology, Zhengzhou Research Institute of Mechanical Engineering Co., Ltd., Zhengzhou 450001, ChinaState Key Laboratory of Advanced Brazing Filler Metals & Technology, Zhengzhou Research Institute of Mechanical Engineering Co., Ltd., Zhengzhou 450001, ChinaSchool of Materials Science and Engineering, University of Shanghai for Science and Technology, Shanghai 200093, ChinaState Key Laboratory of Advanced Brazing Filler Metals & Technology, Zhengzhou Research Institute of Mechanical Engineering Co., Ltd., Zhengzhou 450001, ChinaSchool of Mechatronic Engineering and Automation, Foshan University, Foshan 528225, ChinaSchool of Mechatronic Engineering and Automation, Foshan University, Foshan 528225, ChinaSchool of Mechatronic Engineering and Automation, Foshan University, Foshan 528225, ChinaIn this paper, the interfacial stabilities of six different stacking interface configurations of Ni(100)/Ni<sub>3</sub>Al(100) eutectic structures with AlNi termination and Ni termination are calculated by using first-principles methods. The calculated adhesion work and interface energy indicate that the “Center” site stacking interface configurations are more stable than the “Top” and “Bridge” site stacking interface models. The partial density of states (PDOS) and the charge density difference confirm that the bonding characteristic of the Ni-terminated “Center” site stacking interface of the Ni(100)/Ni<sub>3</sub>Al(100) eutectic structure is metallic, while the bond at the AlNi-terminated “Center” site interface is a combination of covalent and metallic bonds. A comprehensive analysis of the interface energy, PDOS and charge density difference confirms that the AlNi-terminated “Center” site stacking interface configuration of the Ni(100)/Ni<sub>3</sub>Al(100) eutectic structure is the most stable eutectic interface model.https://www.mdpi.com/2073-4352/13/2/199solidificationeutectic structureNi/Ni<sub>3</sub>Al interfacefirst-principle calculations |
| spellingShingle | Zongye Ding Weimin Long Yongtao Jiu Tianxing Yang Sujuan Zhong Jingwei Yang Weijie Fu Jian Qiao Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni<sub>3</sub>Al(100) Eutectic Structures Crystals solidification eutectic structure Ni/Ni<sub>3</sub>Al interface first-principle calculations |
| title | Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni<sub>3</sub>Al(100) Eutectic Structures |
| title_full | Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni<sub>3</sub>Al(100) Eutectic Structures |
| title_fullStr | Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni<sub>3</sub>Al(100) Eutectic Structures |
| title_full_unstemmed | Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni<sub>3</sub>Al(100) Eutectic Structures |
| title_short | Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni<sub>3</sub>Al(100) Eutectic Structures |
| title_sort | using first principles calculations to investigate the interfacial properties of ni 100 ni sub 3 sub al 100 eutectic structures |
| topic | solidification eutectic structure Ni/Ni<sub>3</sub>Al interface first-principle calculations |
| url | https://www.mdpi.com/2073-4352/13/2/199 |
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