Ab initio study of shock-compressed copper
Ab initio study of shock-compressed copper
Schörner, M.; Witte, B. B. L.; Baczewski, A. D.; Cangi, A.; Redmer, R.
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.
Keywords: Condensed Matter Physics; Plasma Physics; Electronic Structure Theory; Density Functional Theory
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Physical Review B 106(2022), 054304
DOI: 10.1103/PhysRevB.106.054304
Cited 9 times in Scopus
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Permalink: https://www.hzdr.de/publications/Publ-35297