Molecular Dynamics Simulations of Atomic Scale Indentation and Cutting Process with Atomic Force Microscope.

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This paper describes the effect of the material used for a tool on atomic scale indentation and cutting mechanisms of metal workpieces, by means of molecular dynamics simulations. The interatomic force between the tool and workpiece is assumed to be a two-body interatomic potential using parameters based on the ab-initio molecular orbital calculation for a(Cr, Ni)-(C, Si)6H9 atom cluster. Molecular dynamics simulated the atomic scale indentation and cutting process of the chromium and nickel workpieces using the diamond, silicon and diamond-like carbon(DLC) tools. The diamond and DLC tools formed the indentation mark. Young's modulus of the chromium and nickel in indentation simulations was larger than that in experiments. This was qualitatively explained by the effect of the surface energy for the workpiece on the elastic modulus. The machinability of the chromium and nickel with the diamond tool was better than that of the silicon tool in atomic scale cutting simulations. The depth of the cut for the workpieces in nano scale cutting experiments with AFM, was similar to that in atomic scale cutting by molecular dynamics simulations.

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