Investigation of Shock-induced Material Transformations using First Principles Calculations and Classical Force Field Molecular Dynamics

Material behavior under high strain rate deformation has always been an interesting topic. Under this extreme impact, possible structure changes such as phase transformation, chemical reaction, and densification occur in materials. It is helpful to develop a fundamental understanding of structure-property relationship, which helps to build a theoretical model and speed up the material design process. Although shock experiment techniques have been widely developed, numerical approaches such as first principle calculations and molecular dynamics simulations have demonstrated their power in predicting shock behavior and revealing structure-property relationship in an economic and feasible manner. In this dissertation, the mechanical properties and shock responses of three materials, polyurea, silicate glass, and erythritol were investigated, among which polyurea and silicate glass are proposed to be protective materials, while erythritol is proposedto be a surrogate of the explosive material pentaerythritol tetranitrate. First principle calculations and classical molecular dynamics were carried out to predict the shock Hugoniot, and other thermomechanical properties. The simulations also explored potential shock-induced phase transformations in these three materials and seek to draw connections between shock-driven transformations and the underlying chemical composition and material structure. composition and material structure.