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Atomistic Simulation-Based Cohesive Zone Law of Hydrogenated Grain Boundaries of Graphene

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The impact of hydrogenation on the fracture toughness and strength of grain boundaries in graphene are studied. Molecular dynamics (MD) modeling are used to extract the traction–separation laws of ... Click to show full abstract

The impact of hydrogenation on the fracture toughness and strength of grain boundaries in graphene are studied. Molecular dynamics (MD) modeling are used to extract the traction–separation laws of ...

Keywords: atomistic simulation; simulation based; grain boundaries; boundaries graphene; based cohesive

Journal Title: Journal of Physical Chemistry C
Year Published: 2020

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