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Title: First-principles simulations and shock Hugoniot calculations of warm dense neon

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Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 91; Journal Issue: 4; Journal ID: ISSN 1098-0121
American Physical Society
Country of Publication:
United States

Citation Formats

Driver, K. P., and Militzer, B. First-principles simulations and shock Hugoniot calculations of warm dense neon. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.045103.
Driver, K. P., & Militzer, B. First-principles simulations and shock Hugoniot calculations of warm dense neon. United States. doi:10.1103/PhysRevB.91.045103.
Driver, K. P., and Militzer, B. 2015. "First-principles simulations and shock Hugoniot calculations of warm dense neon". United States. doi:10.1103/PhysRevB.91.045103.
title = {First-principles simulations and shock Hugoniot calculations of warm dense neon},
author = {Driver, K. P. and Militzer, B.},
abstractNote = {},
doi = {10.1103/PhysRevB.91.045103},
journal = {Physical Review B},
number = 4,
volume = 91,
place = {United States},
year = 2015,
month = 1

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.91.045103

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Cited by: 19works
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  • Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics (FPMD) method. Evolution of electronic structures as well as the influence of the approximate description of ionization on pressure (caused by the underestimation of the energy gap between conduction bands and valence bands) in the first-principles method are illustrated by the calculation. It is shown that approximate description of ionization in FPMD has small influence on Hugoniot pressure due to mutual compensation of electronic kinetic pressure and virial pressure. The calculation of X-ray absorption spectra shows that the band gap of KClmore » persists after the pressure ionization of the 3p electrons of Cl and K taking place at lower energy, which provides a detailed understanding to the evolution of electronic structures of warm dense matter.« less
  • The numerical code VAAQP (variational average atom in quantum plasmas), which is based on a fully variational model of equilibrium dense plasmas, is applied to equation-of-state calculations for aluminum, iron, copper, and lead in the warm-dense-matter regime. VAAQP does not impose the neutrality of the Wigner-Seitz ion sphere; it provides the average-atom structure and the mean ionization self-consistently from the solution of the variational equations. The formula used for the electronic pressure is simple and does not require any numerical differentiation. In this paper, the virial theorem is derived in both nonrelativistic and relativistic versions of the model. This theoremmore » allows one to express the electron pressure as a combination of the electron kinetic and interaction energies. It is shown that the model fulfills automatically the virial theorem in the case of local-density approximations to the exchange-correlation free-energy. Applications of the model to the equation-of-state and Hugoniot shock adiabat of aluminum, iron, copper, and lead in the warm-dense-matter regime are presented. Comparisons with other approaches, including the inferno model, and with available experimental data are given. This work allows one to understand the thermodynamic consistency issues in the existing average-atom models. Starting from the case of aluminum, a comparative study of the thermodynamic consistency of the models is proposed. A preliminary study of the validity domain of the inferno model is also included.« less
  • The equation of states (EOS) and electronic structures of argon with temperatures from 0.02 eV to 3 eV and densities from 0.5 g/cm{sup 3} to 5.5 g/cm{sup 3} are calculated using the pair potential and many-body potential molecular dynamics and the density functional theory (DFT) molecular dynamics with van der Waals (vdW) corrections. First-principles molecular dynamics is implemented above 2.0 g/cm{sup 3}. For the cases of low densities below 3 g/cm{sup 3}, we performed pair potential molecular dynamics in order to obtain the ionic configurations, which are used in density functional theory to calculate the EOS and electronic structures. Wemore » checked the validity of different methods at different densities and temperatures, showing their behaviors by comparing EOS. DFT without vdW correction works well above 1 eV and 3.5 g/cm{sup 3}. Below 1 eV and 2.0 g/cm{sup 3}, it overestimates the pressure apparently and results in incorrect behaviors of the internal energy. With vdW corrections, the semi-empirical force-field correction (DFT-D2) method gives consistent results in the whole density and temperature region, and the vdW density functional (vdW-DF2) method gives good results below 2.5 g/cm{sup 3}, but it overestimates the pressure at higher densities. The interactions among the atoms are overestimated by the pair potential above 1 eV, and a temperature dependent scaled pair potential can be used to correct the ionic configurations of the pair potential up to 3 eV. The comparisons between our calculations and the experimental multi-shock compression results show that the Hugoniot line of DFT-D2 and DFT tends to give larger pressure than the results of the self-consistent fluid variational theory, and the difference increases with the density. The electronic energy gap exists for all our cases up to 5.5 g/cm{sup 3} and 1 eV. The effect of vdW interactions on the electronic structures are also discussed.« less
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