Fracture in α-Quartz under weak shock condition

Shock response of α- Quartz has been extensively studied using both experiment and theory. Here we present a large scale molecular dynamics simulations to study the atomistic mechanism underlying the weak shock response of - Quartz. First, classical potential (BKS) employed is verified against Density functional theory (DFT). We computed the shock hugoniot curve using BKS potential which show a quantitatively agreement with DFT. Further, we perform non adiabatic molecular dynamics for plane shock loading in [210] direction. Shock simulation reveals the formation of 5 coordinated Si atom in the banded region. 5 coordinated Si relax to form an banded amorphous region in the system. System between these banded amorphous region shows an elastic compression. Further, The generation of shock-induced plastic deformation is characterized using machine learning methods.