Abstract
The motion of a nanoscale MoO3 crystal on an MoS2 substrate is an ideal case for the study of the effects of microstructure on macroscopic phenomena like friction, because both components of this system can be prepared with atomically flat surfaces. We apply a recently developed real-space density functional theory method to investigate the energetics of sliding an MoO3 crystal on an MoS2 substrate. We then link the results to simple models based on continuum elastic theory, in order to study the mechanical behavior of the oxide crystals under loads that correspond to realistic situations. Based on these results, we extract estimates of the force which must be applied with an atomic force microscope in order to move the oxide crystal on the substrate, for different orientations of the two components.
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Smith, G.S., Modine, N.A., Waghmare, U.V. et al. First-principles study of static nanoscale friction between MoO3 and MoS2. Journal of Computer-Aided Materials Design 5, 61–71 (1998). https://doi.org/10.1023/A:1008666530448
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DOI: https://doi.org/10.1023/A:1008666530448