Understanding the Interface Characteristics Between TiB<sub>2</sub>(0001) and L1<sub>2</sub>-Al<sub>3</sub>Zr(001): A First-Principles Investigation
This study employs first-principles calculation methods to explore the characteristics of the TiB<sub>2</sub>(0001)/L1<sub>2</sub>-Al<sub>3</sub>Zr(001) interface, including the atomic structure, adhesion work, interfacial energy, and electronic structure of vario...
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2024-11-01
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| author | Xingzhi Pang Loujiang Yang Hang Nong Mingjun Pang Gaobao Wang Jian Li Zhenchao Chen Wei Zeng Zhihang Xiao Zengxiang Yang Hongqun Tang |
| author_facet | Xingzhi Pang Loujiang Yang Hang Nong Mingjun Pang Gaobao Wang Jian Li Zhenchao Chen Wei Zeng Zhihang Xiao Zengxiang Yang Hongqun Tang |
| author_sort | Xingzhi Pang |
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| description | This study employs first-principles calculation methods to explore the characteristics of the TiB<sub>2</sub>(0001)/L1<sub>2</sub>-Al<sub>3</sub>Zr(001) interface, including the atomic structure, adhesion work, interfacial energy, and electronic structure of various interface models. Considering four different terminations and three different stacking positions, twelve potential interface models were investigated. Surface tests revealed that a stable interface could be formed when a 9-layer TiB<sub>2</sub>(0001) surface is combined with a 7-layer ZrAl-terminated and a 9-layer Al-terminated Al<sub>3</sub>Zr(001) surface. Among these interfaces, the bridge-site stacking at the T/Al termination (TAB), hollow-site stacking at the Ti/ZrAl termination (TZH), top-site stacking at the B/Al termination (BAT), and hollow-site stacking at the B/ZrAl termination (BZH) were identified as the optimal structures. Particularly, the TAB interface exhibits the strongest adhesion strength and the lowest surface energy, indicating the highest stability. A Detailed analysis of the electronic structure further reveals that most interfaces predominantly exhibit covalent bonding, with the TAB, TZH, and BZH interfaces primarily featuring covalent bonds, while the BAT interface displays a combination of ionic and covalent bonds. The study ultimately ranks the stability of the interfaces from highest to lowest as TAB, BZH, TZH, and BAT. |
| format | Article |
| id | doaj-art-9c22f47d98ab48b599aff1e41d51fc30 |
| institution | OA Journals |
| issn | 2073-4352 |
| language | English |
| publishDate | 2024-11-01 |
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| series | Crystals |
| spelling | doaj-art-9c22f47d98ab48b599aff1e41d51fc302025-08-20T02:28:08ZengMDPI AGCrystals2073-43522024-11-01141197910.3390/cryst14110979Understanding the Interface Characteristics Between TiB<sub>2</sub>(0001) and L1<sub>2</sub>-Al<sub>3</sub>Zr(001): A First-Principles InvestigationXingzhi Pang0Loujiang Yang1Hang Nong2Mingjun Pang3Gaobao Wang4Jian Li5Zhenchao Chen6Wei Zeng7Zhihang Xiao8Zengxiang Yang9Hongqun Tang10State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Center of Ecological Collaborative Innovation for Aluminum Industry in Guangxi, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaNingbo Boway Alloy Material Co., Ltd., Ningbo 315000, ChinaState Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Center of Ecological Collaborative Innovation for Aluminum Industry in Guangxi, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaSAIC-GM-Wuling Automobile Co., Ltd., Liuzhou 545007, ChinaGuangxi Youhe Metal Materials Technology Co., Ltd., Pingguo 531400, ChinaState Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Center of Ecological Collaborative Innovation for Aluminum Industry in Guangxi, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaState Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Center of Ecological Collaborative Innovation for Aluminum Industry in Guangxi, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaState Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Center of Ecological Collaborative Innovation for Aluminum Industry in Guangxi, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaState Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Center of Ecological Collaborative Innovation for Aluminum Industry in Guangxi, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaState Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Center of Ecological Collaborative Innovation for Aluminum Industry in Guangxi, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaState Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Center of Ecological Collaborative Innovation for Aluminum Industry in Guangxi, and School of Resources, Environment and Materials, Guangxi University, Nanning 530004, ChinaThis study employs first-principles calculation methods to explore the characteristics of the TiB<sub>2</sub>(0001)/L1<sub>2</sub>-Al<sub>3</sub>Zr(001) interface, including the atomic structure, adhesion work, interfacial energy, and electronic structure of various interface models. Considering four different terminations and three different stacking positions, twelve potential interface models were investigated. Surface tests revealed that a stable interface could be formed when a 9-layer TiB<sub>2</sub>(0001) surface is combined with a 7-layer ZrAl-terminated and a 9-layer Al-terminated Al<sub>3</sub>Zr(001) surface. Among these interfaces, the bridge-site stacking at the T/Al termination (TAB), hollow-site stacking at the Ti/ZrAl termination (TZH), top-site stacking at the B/Al termination (BAT), and hollow-site stacking at the B/ZrAl termination (BZH) were identified as the optimal structures. Particularly, the TAB interface exhibits the strongest adhesion strength and the lowest surface energy, indicating the highest stability. A Detailed analysis of the electronic structure further reveals that most interfaces predominantly exhibit covalent bonding, with the TAB, TZH, and BZH interfaces primarily featuring covalent bonds, while the BAT interface displays a combination of ionic and covalent bonds. The study ultimately ranks the stability of the interfaces from highest to lowest as TAB, BZH, TZH, and BAT.https://www.mdpi.com/2073-4352/14/11/979first-principles calculationsinterface stabilityTiB<sub>2</sub>/Al<sub>3</sub>Zr interfaceselectronic structure analysis |
| spellingShingle | Xingzhi Pang Loujiang Yang Hang Nong Mingjun Pang Gaobao Wang Jian Li Zhenchao Chen Wei Zeng Zhihang Xiao Zengxiang Yang Hongqun Tang Understanding the Interface Characteristics Between TiB<sub>2</sub>(0001) and L1<sub>2</sub>-Al<sub>3</sub>Zr(001): A First-Principles Investigation Crystals first-principles calculations interface stability TiB<sub>2</sub>/Al<sub>3</sub>Zr interfaces electronic structure analysis |
| title | Understanding the Interface Characteristics Between TiB<sub>2</sub>(0001) and L1<sub>2</sub>-Al<sub>3</sub>Zr(001): A First-Principles Investigation |
| title_full | Understanding the Interface Characteristics Between TiB<sub>2</sub>(0001) and L1<sub>2</sub>-Al<sub>3</sub>Zr(001): A First-Principles Investigation |
| title_fullStr | Understanding the Interface Characteristics Between TiB<sub>2</sub>(0001) and L1<sub>2</sub>-Al<sub>3</sub>Zr(001): A First-Principles Investigation |
| title_full_unstemmed | Understanding the Interface Characteristics Between TiB<sub>2</sub>(0001) and L1<sub>2</sub>-Al<sub>3</sub>Zr(001): A First-Principles Investigation |
| title_short | Understanding the Interface Characteristics Between TiB<sub>2</sub>(0001) and L1<sub>2</sub>-Al<sub>3</sub>Zr(001): A First-Principles Investigation |
| title_sort | understanding the interface characteristics between tib sub 2 sub 0001 and l1 sub 2 sub al sub 3 sub zr 001 a first principles investigation |
| topic | first-principles calculations interface stability TiB<sub>2</sub>/Al<sub>3</sub>Zr interfaces electronic structure analysis |
| url | https://www.mdpi.com/2073-4352/14/11/979 |
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