Molecular Dynamics Simulations Reveal Fracture Mode Effects in Graphene with Parallel Cracks
Jin, Hong, Fonseca, and colleagues used MD simulations with AIREBO and ReaxFF potentials to study how parallel crack spacing affects fracture in H-passivated graphene, finding a brittle-to-ductile transition beyond a critical crack gap. The results show that crack geometry alone can tune graphene's fracture behavior, with direct implications for defect engineering strategies in graphene-based composites and devices.
Graphene's fracture response can be tailored through defect engineering with parallel cracks. Researchers Suyeong Jin from Pukyong National University, Jung-Wuk Hong from KAIST, and Alexandre F. Fonseca conducted molecular dynamics simulations on hydrogen-passivated graphene with parallel cracks. They utilized the AIREBO and ReaxFF interatomic potentials under identical loading conditions. The study revealed that graphene shows increased ductility when cracks are spaced beyond a critical gap, indicating a brittle-to-ductile transition influenced by crack geometry.
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