Interface of Graphene/ZrB sub(2) Ceramics Structure by Molecular Dynamics Simulation

With honeycomb lattice of sp super(2)hybridized 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-ZrB sub(2) interactions, molecular dynamic method was utilized to simulate typical interface of graphene/ZrB sub(2) ceramic 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 ZrB sub(2) structure. The binding structures of graphene/ZrB sub(2) (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 ZrB sub(2) ceramic.