Fracture of monolayer boronitrene and its interface with graphene
MQ Le and Y Umeno, INTERNATIONAL JOURNAL OF FRACTURE, 205, 151-168 (2017).
We investigate through molecular dynamics simulations the fracture properties of boronitrene (BN), graphene, and their interfaces. Four types of interfaces between boronitrene and graphene are considered. It is found that the fracture toughness of graphene is highest among the examined models and is 3.61 and 4.24 in the armchair and zigzag directions, respectively. Compared to graphene, boronitrene exhibits approximately 12 and 21% smaller values of the fracture toughness in the armchair and zigzag directions, respectively. In the armchair direction, the fracture toughness of the interface between boronitrene and graphene with B-C bonds in the interface is weakest and is about 2.49 , while the interfacial fracture toughness with C-N bonds in the interface is very close to that of graphene. In the zigzag direction, the interfacial fracture toughness is close to that of BN sheet. Under tension in the zigzag direction, a centered crack, which is initially perpendicular to the tensile direction, kinks at both tips in graphene and boronitrene regions. Since graphene has larger fracture toughness than that of boronitrene, an initial crack in their interface is forbidden to penetrate the graphene region; i.e., the crack can only propagate in the boronitrene region or along their interface of the hybrid BN/graphene sheets. The crack shape in the hybrid BN/graphene sheets depends on the arrangement of B-C-N atoms around the interface and the initial crack tip region.
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