首页|"石墨烯/MgO"界面计算机模拟研究

"石墨烯/MgO"界面计算机模拟研究

扫码查看
结合实验观察结果,采用VASP软件构建了"石墨烯/MgO(111)"界面模型,并进行计算机模拟.结果显示:OTH模型(O终止界面)具有最高的分离功,OB模型次之,而Mg终止界面(MTH和MB模型)的分离功均为负值,表明当MgO(111)表面最外层为O层时,能与石墨烯形成稳定的界面结合,而当最外层为Mg时,界面结合弱.计算结果揭示了 MgO纳米颗粒有利于改善石墨烯与镁的界面结合,提高镁合金的力学性能.
Computer Simulation Research of the"Graphene/MgO"Interface
In this work,combined with the experimental results,using the VASP to construct the interface structure model of"Graphene/MgO(111)"and simulated.The results show that the OTH structure has the highest separation work,followed by OB structure,indicating that the stable interface of MgO(111)/graphene has formed with the outermost layer is O-layer.However,when the outermost layer is Mg layer,the MgO cannot form a stable interface with Mg matrix.The calculation results reveal that the MgO nanoparticles can significantly improve the interfacial bonding beteween graphene and Mg matrix,and the mechanical properties of Mg alloy.

grapheneMg alloycomputer simulation

廖琳、张勉团、刘博骁、袁秋红

展开 >

宜春学院,江西 宜春 336000

江西艾特磁材有限公司,江西 宜春 336023

石墨烯 镁合金 计算机模拟

2024

山西冶金
山西省金属学会 山西省有色金属学会

山西冶金

影响因子:0.139
ISSN:1672-1152
年,卷(期):2024.47(10)