Interface of Graphene/ZrB2 Ceramics Structure by Molecular Dynamics Simulation

With honeycomb lattice ofsp2hybridized carbon atoms, graphene has demonstrated excellent electrical and mechanical properties. One of its promising applications is to fabricate graphene-ceramic composite to improve the mechanical properties. In order to quantify the strength between graphene-ZrB2interactions, molecular dynamic method was utilized to simulate typical interface of graphene/ZrB2ceramic structure. Berendsen method was used to control the temperature and pressure during the whole simulation process. Universal potential function was employed to simulate the force filed between graphene and ZrB2structure. The binding structures of graphene/ZrB2(0001) interface were analyzed in detail and the bonding energy of the interface was calculated. The influence of numbers of graphene layer and sandwich structures on the bonding energy of interface is discussed. The study helped to understand the influence of graphene on mechanical properties of ZrB2ceramic.