Enhanced Mg/graphene interface adhesion using intermediate MgO layers:First-principles prediction and analysis  

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

作　　者：Wei-cheng WANG Jin-long LIU Han-han ZHAO Qiu-hong YUAN Lan LUO Yong JIANG Yong LIU 王维澄;刘金龙;赵晗晗;袁秋红;罗岚;江勇;刘勇(南昌大学江西省轻质高强结构材料重点实验室,南昌330031;宜春学院物理科学与工程技术学院,宜春336000;南昌大学材料科学与工程学院,南昌330031;中南大学材料科学与工程学院,长沙410083)

机构地区：[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

出　　处：《Transactions of Nonferrous Metals Society of China》2022年第2期472-482,共11页中国有色金属学报（英文版）

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).

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。

关 键 词：magnesium matrix composite GRAPHENE MGO INTERFACE FIRST-PRINCIPLES 

分 类 号：TB333[一般工业技术—材料科学与工程]