First-principles calculation of principal Hugoniot and K-shell X-ray absorption spectra for warm dense KCl
- HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100871 (China)
- Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)
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 KCl 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.
- OSTI ID:
- 22490935
- Journal Information:
- Physics of Plasmas, Vol. 22, Issue 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 1070-664X
- Country of Publication:
- United States
- Language:
- English
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