A new computational setup suitable for the exploration of nonlinear effects in free propagation and dissipation of surface acoustic waves (SAWs) is developed based on the molecular dynamics (MD) simulation method. First applications of the computational model demonstrate the ability of atomistic simulations to reproduce the key features of the nonlinear SAW evolution, which are distinct from their well-known counterparts in bulk wave propagation. In particular, the MD simulations predict the increasing localization of the acoustic energy near the surface of the substrate during the nonlinear sharpening of the wave profile, which leads to the formation of a shock front with characteristic cusps in the horizontal strain and velocity profiles. The peak values of surface strain and velocity associated with the cusps can significantly exceed those of the initial wave. Some of the effects revealed in the MD simulations are outside the capabilities of continuum-level models and have not been explored so far. These include the observation of an unusual quadratic correction to the dispersion relation at short wavelengths defined by the frequency-dependent localization of SAWs near the surface of the substrate, the establishment of a new mechanism of the energy dissipation at the SAW shock front, where SAW harmonics generated at the limit of frequency up-conversion transform very effectively into clouds of phonon wave packets descending into the substrate bulk, and the generation of localized zones of plastic deformation at a substantial distance from the wave source. Overall, the MD methodology developed for atomistic modeling of free SAW propagation not only enables detailed analysis of the intrinsic properties of nonlinear SAWs and verification of theoretical models but also opens up a broad range of opportunities for investigation of acoustically induced surface processes, material modification by SAWs, and the interaction of SAWs with preexisting crystal defects and other material heterogeneities.
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