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The mechanical properties of heterophase interfaces are critically importantfor the behaviour of graphene-reinforced composites. In this work, thestructure, adhesion, cleavage and sliding of heterophase interfaces, formedbetween a ZrB$_2$ matrix and graphene nanosheets, are systematicallyinvestigated by density functional theory, and compared to availableexperimental data. We demonstrate that the surface chemistry of the ZrB$_2$matrix material largely shapes the interface structures (of either Zr-C-Zr orB-C-B type) and the nature of the interfacial interaction. The Zr-C-Zrinterfaces present strong chemical bonding and their response to mechanicalstress is significantly influenced by graphene corrugation. In contrast B-C-Binterfaces, interacting through the relatively weak $\pi$-$\pi$ stacking, showattributes similar to 2D materials heterostructures. Our theoretical resultsprovide insights into the interface bonding mechanisms in graphene/ceramiccomposites, and emphasize the prospect for their design via interfaceengineering enabled by surface contacts.

Interface engineering of graphene nanosheet reinforced ZrB$_2$ composites by tuning surface contacts