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| GO/Ti基复合材料界面性质的第一性原理研究 |
| First-principles Study on Interface Properties of GO/Ti Matrix Composites |
| Received:March 02, 2024 |
| DOI：10.3969/j.issn.1674-6457.2024.04.002 |
| 中文关键词: 第一性原理 氧化石墨烯 钛基复合材料 界面 电子结构 |
| 英文关键词: first-principles graphene oxide titanium matrix composites interface electronic structure |
| 基金项目:国家重点研发计划(2022YFB3705701);国家自然科学基金(52032002) |
| Author Name | Affiliation | | LI Wanying | School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150000, China | | HAN Xiuli | School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150000, China | | ZHANG Qiang | School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150000, China | | WANG Rui | School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150000, China | | WU Gaohui | School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150000, China |
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| 中文摘要: |
| 目的 研究氧化石墨烯在继承石墨烯优异性能的同时，是否会因为官能团的存在而影响复合材料界面的结合方式，抑制脆性相TiC的产生，解决石墨烯作为增强体时易发生界面反应从而影响材料塑韧性的问题。方法 根据(0001)Ti∥(0001)GO、 ∥ 界面位向关系，建立了Ti/氧化石墨烯/Ti共格界面模型。采用第一性原理计算方法从电子原子尺度研究了环氧基和羟基对Ti/氧化石墨烯/Ti界面黏附功、界面能、原子结构和电子结构的影响。结果 环氧基和羟基都会使界面黏附功变大，界面能减小，形成结合更强、更稳定的界面，其中环氧基的贡献更大。官能团附近的Ti原子与氧化石墨烯中C原子的结合能力减弱。在形成界面时，氧化石墨烯被还原，环氧基和羟基中的O原子与Ti基体会发生反应生成固溶体，羟基中的H原子可能保持与O原子之间的相互作用，也可能会脱离O原子的束缚与Ti基体有相互作用。结论 当氧化石墨烯和Ti基体形成界面时，氧化石墨烯的官能团会固溶在Ti基体中，抑制界面产物脆性相TiC的产生，石墨烯的片层结构更容易被保留，形成界面结合更好的复合材料。 |
| 英文摘要: |
| The work aims to study whether graphene oxide, while inheriting the excellent properties of graphene, will also affect the way of interfacial bonding of composites due to the existence of its functional groups, inhibit the generation of brittle phase TiC, and solve the problem that graphene is prone to interfacial reaction when it is used as a reinforcing body, which affects the plasticity of the material. Ti/graphene oxide/Ti co-lattice interface models were established according to the orientation |
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