The atomistic modeling of wave propagation in nanocrystals

This paper presents non-equilibrium molecular dynamics simulations of wave propagation in nanocrystals. The width of the traveling wave front increases with grain size, d, as d(1/2). This width also decreases with the pressure behind the front. When the results are extrapolated to micro-crystals, reasonable agreement with experimental data is obtained. In addition, this extrapolation agrees with models that only take into account the various velocities of propagation along different crystalline orientations without including grain boundary effects. The results indicate that, even at the nanoscale, the role of grain boundaries as scattering centers or as sources of plasticity does not increase significantly the width of the traveling wave.