First-principles simulations of warm dense lithium fluoride

Driver, K. P.; Militzer, B.

doi:10.1103/physreve.95.043205

Title: First-principles simulations of warm dense lithium fluoride

Journal Article · 13 April 2017 · Physical Review. E

DOI: https://doi.org/10.1103/physreve.95.043205 · OSTI ID:1536413

Driver, K. P. ^[1]; Militzer, B. ^[2]

University of California, Berkeley, CA (United States); DOE/OSTI
University of California, Berkeley, CA (United States)

Here 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 2.08–15.70g cm^-3 and 10⁴–10⁹ 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 g cm^-3.

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Research Organization:: University of California, Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: SC0010517; SC0016248; AC02-05CH11231

OSTI ID:: 1536413

Alternate ID(s):: OSTI ID: 1351694

Journal Information:: Physical Review. E, Journal Name: Physical Review. E Journal Issue: 4 Vol. 95; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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