Strengthening and failure of iron-graphene composites: A molecular dynamics study

D Rapp and S Hocker and H Lipp and S Schmauder, COMPUTATIONAL MATERIALS SCIENCE, 226, 112247 (2023).

DOI: 10.1016/j.commatsci.2023.112247

In order to contribute to the understanding of advanced materials with improved mechanical properties we investigate strengthening and failure processes in iron-graphene composites using molecular dynamics simulations. Graphene sheets are embedded in 110 planes of bulk iron. Tensile tests and shear tests are conducted and evaluated with regard to the orientation of the graphene sheet. It is found that two different failure mechanisms involving interfacial fracture and dislocation nucleation can occur due to tensile load. The shear tests revealed three mechanisms of dislocation-obstacle interaction. The highest strengthening was found for graphene sheet orientations which normal vectors are not orthogonal to the Burgers vector of the interacting dislocation.

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