Atomistic Mechanism of Phase Transition in Shock Compressed Gold Revealed by Deep Potential

A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies between experimental and theoretical studies. Here, we combined large-scale molecular dynamics simulations with a deep potential to elucidate the dynamic compression processes of gold from an atomic level. The potential is constructed by accurately reproducing the free energy surfaces of density-functional-theory calculations for gold, from ambient conditions to 15 500 K and 500 GPa. Within this framework, we extend the simulations up to 200 000 atoms size, and found a much lower pressure threshold for phase transitioning from face-centered cubic (FCC) to body-centered (BCC), as compared to previous calculations. Furthermore, the transition pressure is strongly dependent on the shock direction, namely 159 GPa for <100> orientation and 219 GPa for <110> orientation, respectively. Most importantly, the accurate atomistic perspective presents that the shocked BCC structure contains unique features of medium-range and short-range orders, which is named “disorders” here. We propose a model and demonstrate that the existence of “disorders” significantly reduces the Gibbs free energies of shocked structures, therefore leading to the lowering of the phase transition pressure. The present study provides a new path to understand the structure dynamics under extreme conditions.