▎ 摘　　要

The mechanical properties of heterophase interfaces are critically important for the behavior of graphene-reinforced composites. In this work, the structure, adhesion, cleavage, and sliding of heterophase interfaces formed between a ZrB2 matrix and graphene nanosheets are systematically investigated by density functional theory and compared to available experimental data. We demonstrate that the surface chemistry of the ZrB2 matrix material largely shapes the interface structures and the nature of the interfacial interaction. Zr-C interfaces present strong chemical bonding and their response to mechanical stress is significantly influenced by graphene corrugation. In contrast B-C interfaces, interacting through relatively weak pi-pi stacking, show attributes similar to those of two-dimensional materials heterostructures. Our theoretical results provide insights into the interface bonding mechanisms in graphene/ceramic composites, and highlight the prospects for their design via interface engineering enabled by surface contacts.