Atomic force microscopy (AFM) has been widely used for nanomachining and fabrication of micro/nanodevices. This paper describes the development and validation of computational models for AFM-based nanomachining. Molecular Dynamics (MD) technique is used to model and simulate mechanical indentation at the nanoscale for different types of materials, including gold, copper, aluminum, and silicon. The simulation allows for the prediction of indentation forces at the interface between an indenter and a substrate. The effects of tip materials on machined surface are investigated. The material deformation and indentation geometry are extracted based on the final locations of the atoms, which have been displaced by the rigid tool. In addition to the modeling, an AFM was used to conduct actual indentation at the nanoscale, and provide measurements to which the MD simulation predictions can be compared. The MD simulation results show that surface and subsurface deformation found in the case of gold, copper and aluminum have the same pattern. However, aluminum has more surface deformation than other materials. Two different types of indenter tips including diamond and silicon tips were used in the model. More surface and subsurface deformation can be observed for the case of nanoindentation with diamond tip. The indentation forces at various depths of indentation were obtained. It can be concluded that indentation force increases as depth of indentation increases. Due to limitations on computational time, the quantitative values of the indentation force obtained from MD simulation are not comparable to the experimental results. However, the increasing trends of indentation force are the same for both simulation and experimental results.

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