Molecular dynamics simulation of the shock response of materials: A tutorial

Abstract

The aim of this Tutorial is to help new researchers understand how to perform molecular dynamics (MD) simulations of the shock response of materials and to provide a brief discussion of how MD can provide important insights into issues in the shock physics of crystalline and amorphous materials. Two distinct approaches for generating shock waves are reviewed. Non-equilibrium MD simulations generate a shock front, usually moving along one axis of the sample, with the processes associated with shock wave propagation monitored throughout the simulation. Equilibrium MD simulations characterize the equilibrated state of a shocked material behind the shock wave front, without explicit consideration of the dynamics of wave propagation. Ultimately, using either method, and by using analysis techniques capable of extracting thermodynamic information and identifying defects, MD simulations can provide a powerful mechanistic understanding of shock that complements shock experiments.