Molecular Dynamics Simulations of Shock Loading of Materials: A Review and Tutorial

This chapter presents a review and tutorial on molecular dynamics (MD) simulation of shock loading of solids, under which materials are compressed at ultra-fast rates to extreme conditions of pressure and temperature. Due to the ultra-fast loading rates, shockwaves can reveal processes not accessible otherwise, including melting below the equilibrium melting temperature and chemical reactions away from equilibrium. The timescales involved in shock physics make MD an ideal tool for their study and these atomic-level simulations have and continue to play a critical role of our understanding of the physics and chemistry of materials under extreme mechanical loads. Such simulations, when done with care, have been particularly useful to resolve complex processes that occur at or right behind the shock front, where plasticity, phase transformations, and the initiation of chemical reactions are relevant. Flyer plate simulations, coarse grain dynamics, and shock-induced plasticity are also discussed.