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The Influence of the Effects of the Bound Electrons on the Ion Structural and Thermodynamic Properties

2023; Institute of Electrical and Electronics Engineers; Volume: 51; Issue: 5 Linguagem: Inglês

10.1109/tps.2023.3267845

1939-9375

Т. С. Рамазанов, Tomiris Ismagambetova, М. Т. Габдуллин,

Atomic and Molecular Physics

In this article, a strongly coupled one-component plasma (OCP), where ions interact with a background of weakly coupled electrons, is considered. The thermodynamic properties of this plasma were studied on the basis of three types of interaction potentials. The first potential with ionic core obtained from $ab initio$ simulations takes into account the effects of the bound electrons, the second is the well-known Yukawa potential, and the third is the effective potential derived by the method of dielectric response function taking into account electron screening and quantum-mechanical diffraction effect of electrons. The radial distribution functions (RDFs) were calculated for the first potential using molecular dynamics (MD) simulations and were additionally compared with the RDFs obtained for all three potentials by solving the integral Ornstein–Zernike equation in the hypernetted chain (HNC) approximation and show that the use of the effective potential is not applicable at warm dense matter (WDM) conditions, when the ion core is significant.