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

TL;DR

This study uses advanced molecular dynamics simulations with a deep potential to reveal the atomistic mechanisms and directional dependence of phase transitions in shock-compressed gold, highlighting the role of disorders in lowering transition pressures.

Contribution

It introduces a deep potential-based simulation approach to accurately model gold's phase transitions under shock compression, revealing new insights into transition pressures and structural features.

Findings

Lower phase transition pressure from FCC to BCC than previous models

Transition pressure depends on shock direction (159 GPa for (100), 219 GPa for (110))

Disorders in shocked BCC structures reduce Gibbs free energy, facilitating phase transition.

Abstract

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.