On the relationship between shock and particle velocities in single and bicrystal systems of Aluminum: A molecular dynamics study

Abstract

Molecular dynamics (MD) simulations are used to study shock wave propagation in various symmetric tilt and symmetric twist grain boundaries (STGB & STwGB) in Al for a range of impact velocities (1 to 3.5 km/s) using the open source LAMMPS package. The calculated shock velocity (US) to particle velocity (UP) relationship for Al single crystal (SC) matches well with the results of ab-initio and experiments. However for the shock simulations in bi-crystals (biC), the calculated shock velocity range fall in the same order of magnitude but does not show a linear, monotonic, US vs UP relationship. The interaction of the shock with the bi-crystal boundary, and shock propagation along different crystal directions on either side of the bi-crystal boundary are possible reasons for such behaviour. Common Neighbour Analysis (CNA) shows that there are more structural changes occurring in the bicrystal than in the single crystal. This is because the impact is along a different plane than the 〈0 1 0〉 direction as is the case of a single direction. We report effect of grain boundary on the calculated shock velocity.