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The solidification of two-dimensional liquid copper confined to graphene layers has been studied using molecular dynamics simulations. The results clearly show that the liquid copper undergoes an obvious transition to a crystal film with the decrease of temperature, accompanied by dramatic change in potential energy and radial distribution function. Moreover, five different simulation models are used to investigate the effects of the number of graphene layers on the mechanical properties of the composites. It is found that the strength and plasticity of the composites have been improved significantly.

Various optimized Si and its alloy nanowires, from a monoatomic chain to helical and multishell coaxial cylinder, have been obtained. Results reveal that the structure of the Si nanowires transforms as the radii of the carbon nanotubes increase, despite of the chirality of the CNTs. We also calculate the physical properties, such as density of states, transmission functions, current–voltage ( I – V ) characteristics, and conductance spectra ( G – V ) of optimized nanowires and alloy nanowires sandwiched between two gold contacts. Interestingly, compared with the pure Si nanowires, the conductance of the alloy nanowires is even lower.