摘要
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.
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/MgO和MgO/石墨烯界面上新形成的离子键和共价键的强烈相互作用取代了原来镁和石墨烯之间极弱的范德华力作用。
基金
the financial supports from the National Natural Science Foundation of China(Nos.52061028,52061039,51971249,51761037)
the Natural Science Foundation of Jiangxi Province,China(No.2020BABL204002)
the Interdisciplinary Innovation Fund of Nanchang University(IIFNCU),China(No.9166-27060003-ZD05)
the Innovative Funding for Graduate Students in Nanchang University,China(No.CX2019068).
