Two-phase equation of state for lithium fluoride

Myint, Philip C.; Shi, Eric L.; Hamel, Sebastien; Cynn, Hyunchae; Jenei, Zsolt; Lipp, Magnus J.; Evans, William J.; Akin, Minta C.

doi:10.1063/1.5079758

Two-phase equation of state for lithium fluoride

Journal Article · Wed Feb 20 23:00:00 EST 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5079758· OSTI ID:1497948

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Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Here, we present an equation of state for the solid and liquid phases of lithium fluoride that covers a wide range of conditions from ambient pressure and temperature to the high pressures and temperatures exhibited in shock- and ramp-compression studies. The particular solid phase we have focused on in this work is the B1 phase. We have followed an approach where the pressure and heat-capacity functions of both phases are fit to experimental data and our own quantum molecular dynamics simulations and are then integrated in a thermodynamically consistent way to obtain the corresponding free-energy functions. This approach yields a two-phase equation of state that provides better overall agreement with experimental data than other equations of state for lithium fluoride, such as SESAME 7271v3, LEOS 2240, and the model presented by Smirnov. The last of these is a three-phase equation of state that predicts a B1–B2 transition along the shock Hugoniot at a pressure of about 140 GPa. This solid–solid transition has been a topic of speculation and debate in the literature for over 50 years, culminating in the work of Smirnov, who has developed the only potentially viable equation of state that allows for this transition. We explain why the proposed B1–B2 transition at 140 GPa is not consistent with recent velocimetry data.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1497948

Report Number(s):: LLNL-JRNL--760991; 949527

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 7 Vol. 150; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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