Understanding Materials Responses under Dynamic Compression from Molecular Dynamics Simulation

Many of material responses under dynamic compression are not well understood. Molecular dynamics (MD) simulations have become a powerful method that can provide insights into the mechanisms of material responses at the atomistic level. Here, we present our efforts to perform MD simulations for understanding material behavior under a shockwave, focusing on porous metal and organic explosive where the chemical behaviors are distinct. We discuss the development of accurate interatomic potential that can maintain quantum accuracy for a wide range of thermodynamic conditions, the techniques to control model accuracy and transferability as well as minimal training data selection, the dependence of Hugoniot properties on system size and distribution, and the different chemical reactivities that systems evolve during shock compression. Our methods provide a way to conduct computationally efficient and highly accurate simulations that can greatly facilitate experimental design and interpretation.