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A detailed understanding of the material response to rapid compression ischallenging and demanding. For instance, the element gold under dynamiccompression exhibits complex phase transformations where there exist some largediscrepancies between experimental and theoretical studies. Here, we combinedlarge-scale molecular dynamics simulations with a deep potential to elucidatethe dynamic compression processes of gold from an atomic level. The potentialis constructed by accurately reproducing the free energy surfaces ofdensity-functional-theory calculations for gold, from ambient conditions to 15500 K and 500 GPa. Within this framework, we extend the simulations up to 200000 atoms size, and found a much lower pressure threshold for phasetransitioning from face-centered cubic (FCC) to body-centered (BCC), ascompared to previous calculations. Furthermore, the transition pressure isstrongly dependent on the shock direction, namely 159 GPa for (100) orientationand 219 GPa for (110) orientation, respectively. Most importantly, the accurateatomistic perspective presents that the shocked BCC structure contains uniquefeatures of medium-range and short-range orders, which is named disorders here.We propose a model and demonstrate that the existence of disorderssignificantly reduces the Gibbs free energies of shocked structures, thereforeleading to the lowering of the phase transition pressure. The present studyprovides a new path to understand the structure dynamics under extremeconditions.

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