First-principles simulations of warm dense lithium fluoride

Physical Review. E
Kevin P Driver, B Militzer

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 2.08-15.70gcm^{-3} and 10^{4}-10^{9} 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 gcm^{-3}.

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Feb 24, 2017·The Journal of Chemical Physics·Shuai ZhangBurkhard Militzer

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Citations

Jul 18, 2018·Physical Review. E·K P DriverB Militzer
Sep 27, 2018·Physical Review. E·Shuai ZhangHeather D Whitley
Jun 25, 2020·Physical Review. E·Damian C SwiftBard I Bennett
Dec 12, 2019·The Journal of Chemical Physics·François SoubiranBurkhard Militzer
Mar 17, 2018·The Journal of Chemical Physics·Shuai ZhangKevin P Driver
Feb 24, 2019·The Journal of Chemical Physics·Philip C MyintMinta C Akin
Jul 25, 2019·Physical Review. E·Damian C SwiftBard I Bennett
Mar 16, 2018·Physical Review Letters·Valentin V KarasievS B Trickey
Nov 15, 2020·The Journal of Chemical Physics·Burkhard MilitzerMarius Millot
Dec 18, 2020·Physical Review. E·Shuai ZhangHeather D Whitley
Feb 20, 2021·Physical Review. E·Burkhard MilitzerFrançois Soubiran
Apr 4, 2021·The Journal of Chemical Physics·Tiange BiEva Zurek

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