Molecular dynamics models of tapping mode atomic force microscopy

Macro-mechanical simulation software cannot easily simulate the atomic resolution of the tapping mode atomic force microscope (TM-AFM), so the accuracy of the corresponding mechanical model is questioned. In this paper, a TM-AFM simulation model is established using classical molecular dynamics (MD). The model simulated the tapping of gold (Au) and aluminum (Al) by probes with various amplitudes. The simulation yielded the z-direction force curves, trajectory curves and indentation curves of the probe. The amplitude change and the phase shift of the probe at various amplitudes were calculated from the direct measurement results. A contact jump and detachment jump become evident and are significant to energy and force results. The recovery ability of Al after indenting is smaller than that of Au. The energy calculations can be fitted to a high goodness of fit, reaching 0.99 and better; hence, the amplitude and phase shift variations of the probe can be used to fit the stored and dissipated energies, the sample energies when the sample is tapped. In this way, the TM-AFM is able to calculate the mechanical properties of the sample, and thus characterize the sample.