Examining the stability and mechanical characteristics of interface structures within diamond/BN composite materials

Composite structures of diamond and boron nitride are of great interest because of their excellent mechanical properties and outstanding chemical stability. However, the difficulty of experimentally synthesizing and verifying these types of composite structures has resulted in a lack of clarity regarding their atomic structures, particularly specific interface structures. Here, we constructed eight interface structures of diamond/BN composite structures based on the common structural characteristics in the experiment. Stability calculations show that they may be retained under ambient conditions if synthesized in the experiment, and interfacial energy analysis indicates that C–C–C is the most stable interfacial structure. Tensile simulations perpendicular to the interface direction show that the eight interface structures all have slightly less peak stress than BN because of the weak C–N bonds at the interface.