| MgO中间层增强Mg/石墨烯界面结合性能的第一性原理预测和分析 |
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| 引用本文： | 王维澄,刘金龙,赵晗晗,袁秋红,罗岚,江勇,刘勇.MgO中间层增强Mg/石墨烯界面结合性能的第一性原理预测和分析[J].中国有色金属学会会刊,2022,32(2):472-482. |
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| 作者姓名： | 王维澄 刘金龙 赵晗晗 袁秋红 罗岚 江勇 刘勇 |
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| 摘 要： | 石墨烯增强镁基复合材料面临镁/石墨烯界面结合弱的难题.本文作者采用第一性原理计算评估通过引入原位生成的MgO中间层来改善Mg/石墨烯结合的可行性.计算的界面结合强度由高到低的顺序为Mg(0001)/MgO(111)>MgO(111)/石墨烯>Mg(0001)/石墨烯.Mg/MgO/石墨烯界面结合的增强可以归因于在Mg/...
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| 关 键 词： | 镁基复合材料 石墨烯 氧化镁 界面 第一性原理 |
| 收稿时间： | 14 January 2021 |
Enhanced Mg/graphene interface adhesion using intermediate MgO layers: First-principles prediction and analysis |
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| Affiliation: | 1. Key Laboratory of Lightweight and High Strength Structural Materials of Jiangxi Province, Nanchang University, Nanchang 330031, China;2. Physical Science and Technology College, Yichun University, Yichun 336000, China;3. School of Materials Science and Engineering, Nanchang University, Nanchang 330031, China;4. School of Materials Science and Engineering, Central South University, Changsha 410083, China |
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| Abstract: | Graphene-reinforced Mg matrix composites suffer seriously from the weak Mg/graphene interfacial bonding. In this study, a first-principles study was performed to evaluate the feasibility of improving the Mg/graphene bonding using an in-situ formed intermediate MgO layer. The calculated interface adhesion strengths suggested a relative ordering (from high to low) of Mg(0001)/MgO(11–1) > MgO(11–1)/graphene > Mg(0001)/graphene. The enhanced Mg/MgO/graphene interface bonding can be attributed to the newly formed strong ionic and covalent interactions at the Mg/MgO and the MgO/graphene interfaces, respectively, which replace the otherwise very weak van der Waals bonding between Mg and graphene. |
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| Keywords: | magnesium matrix composite graphene MgO interface first-principles |
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