An \textit{ab initio} study of shock-compressed copper

TL;DR

This study uses advanced simulations to explore the behavior of copper under shock compression, providing insights into its thermodynamic properties and dynamic structure in the warm dense matter regime.

Contribution

It introduces neural-network-driven interatomic potentials for large-scale DFT molecular dynamics simulations of shock-compressed copper, aligning well with experimental data.

Findings

Simulation results agree with experimental data for solid and liquid copper.

The dynamic ion-ion structure factor was thoroughly analyzed.

The adiabatic speed of sound was extracted and validated against experiments.

Abstract

We investigate shock-compressed copper in the warm dense matter regime by means of density functional theory molecular dynamics simulations. We use neural-network-driven interatomic potentials to increase the size of the simulation box and extract thermodynamic properties in the hydrodynamic limit. We show the agreement of our simulation results with experimental data for solid copper at ambient conditions and liquid copper near the melting point under ambient pressure. Furthermore, a thorough analysis of the dynamic ion-ion structure factor in shock-compressed copper is performed and the adiabatic speed of sound is extracted and compared with experimental data.