Ni–Graphene Composite Obtained by Pressure–Temperature Treatment: Atomistic Simulations

The incorporation of metal nanoparticles into novel carbon structures, such as crumpled graphene (CG), is a promising way to obtain a composite with better mechanical properties. Molecular dynamics simulation is used to investigate the deformation behavior of Ni–graphene composites, obtained by high‐temperature treatment, under uniaxial tension. The effect of temperatures between 1000 and 2000 K as well as the effect of nanoparticle size and anisotropy of the structure on the mechanical properties of the composite are studied. It is found that temperature from 1000 to 2000 K slightly affects the process of composite formation under hydrostatic compression. During the elastic regime of tension of the composite, the same values of Young's modulus are found for structures obtained at different temperatures. However, the ratio of nickel and carbon atoms considerably affects the mechanical properties under uniaxial tension: the less the number of Ni atoms, the higher the composite strength. Two of the three considered morphologies demonstrate close Young modulus and high strength. It is shown that the important advantage of the proposed structure is its homogeneity, which results in almost isotropic deformation. The obtained results open new prospects in using CG for composite fabrication.