Fabrication of Ni-graphene composite by hydrostatic pressure at finite temperatures or by the subsequent annealing is studied by molecular dynamics simulation. Crumpled graphene – the network of folded and crumpled graphene flakes connected by van-der-Waals bonds – is chosen as the matrix for Ni nanoclusters. It is found that hydrostatic compression at zero or room temperature cannot lead to the formation of the composite structure. Even strongly compressed crumpled graphene after unloading returned to the initial state of separated graphene flakes. However, annealing of the compressed structure at high temperature leads to the appearance of the valent bonds between neighbouring flakes. Simultaneously, hydrostatic compression at high temperature between 1000 and 2000 K leads to the better mixing of Ni atoms inside the structure and to the formation of strong covalent bonds between neighbouring flakes.

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Molecular dynamics simulation of fabrication of Ni-graphene composite: temperature effect

References

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