First-principles simulations of warm dense lithium fluoride

K. P. Driver and B. Militzer
Phys. Rev. E 95, 043205 – Published 14 April 2017
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Abstract

We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of 2.0815.70gcm3 and 104109 K. Since PIMC and DFT-MD accurately treat effects of atomic shell structure, we find a pronounced compression maximum and a shoulder on the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, LEOS, and models. In addition, we compute pair-correlation functions that reveal an evolving plasma structure and ionization process that is driven by thermal and pressure ionization. Finally, we compute electronic density of states of liquid LiF from DFT-MD simulations and find that the electronic gap can remain open with increasing density and temperature to at least 15.7 gcm3.

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  • Received 30 November 2016

DOI:https://doi.org/10.1103/PhysRevE.95.043205

©2017 American Physical Society

Physics Subject Headings (PhySH)

Plasma Physics

Authors & Affiliations

K. P. Driver1,* and B. Militzer1,2,†

  • 1Department of Earth and Planetary Science, University of California, Berkeley, California 94720, USA
  • 2Department of Astronomy, University of California, Berkeley, California 94720, USA

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Issue

Vol. 95, Iss. 4 — April 2017

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