Methodologyfor Molecular Dynamics Simulation of Plastic Deformation of a Nickel/Graphene Composite

KA Krylova and LR Safina and SA Shcherbinin and JA Baimova, MATERIALS, 15, 4038 (2022).

DOI: 10.3390/ma15114038

In this study, some features of molecular dynamics simulation for evaluating the mechanical properties of a Ni/graphene composite and analyzing the effect of incremental and dynamic tensile loading on its deformation are discussed. A new structural type of the composites is considered: graphene network (matrix) with metal nanoparticles inside. Two important factors affecting the process of uniaxial tension are studied: tension strain rate (5 x 10(-3) ps(-1) and 5 x 10(-4) ps(-1)) and simulation temperature (0 and 300 K). The results show that the strain rate affects the ultimate tensile strength under tension: the lower the strain rate, the lower the critical values of strain. Tension at room temperature results in lower ultimate tensile strength in comparison with simulation at a temperature close to 0 K, at which ultimate tensile strength is closer to theoretical strength. Both simulation techniques (dynamic and incremental) can be effectively used for such a study and result in almost similar behavior. Fabrication technique plays a key role in the formation of the composite with low anisotropy. In the present work, uniaxial tension along three directions shows a big difference in the composite strength. It is shown that the ultimate tensile strength of the Ni/graphene composite is close to that of pure crumpled graphene, while the ductility of crumpled graphene with metal nanoparticles inside is two times higher. The obtained results shed the light on the simulation methodology which should be used for the study of the deformation behavior of carbon/metal nanostructures.

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