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Title: Two-phase equation of state for lithium fluoride

Abstract

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 whymore » the proposed B1–B2 transition at 140 GPa is not consistent with recent velocimetry data.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1497948
Report Number(s):
LLNL-JRNL-760991
Journal ID: ISSN 0021-9606; 949527
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Myint, Philip C., Shi, Eric L., Hamel, Sebastien, Cynn, Hyunchae, Jenei, Zsolt, Lipp, Magnus J., Evans, William J., and Akin, Minta C. Two-phase equation of state for lithium fluoride. United States: N. p., 2019. Web. doi:10.1063/1.5079758.
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Myint, Philip C., Shi, Eric L., Hamel, Sebastien, Cynn, Hyunchae, Jenei, Zsolt, Lipp, Magnus J., Evans, William J., & Akin, Minta C. Two-phase equation of state for lithium fluoride. United States. https://doi.org/10.1063/1.5079758
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Myint, Philip C., Shi, Eric L., Hamel, Sebastien, Cynn, Hyunchae, Jenei, Zsolt, Lipp, Magnus J., Evans, William J., and Akin, Minta C. Thu . "Two-phase equation of state for lithium fluoride". United States. https://doi.org/10.1063/1.5079758. https://www.osti.gov/servlets/purl/1497948.
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@article{osti_1497948,
title = {Two-phase equation of state for lithium fluoride},
author = {Myint, Philip C. and Shi, Eric L. and Hamel, Sebastien and Cynn, Hyunchae and Jenei, Zsolt and Lipp, Magnus J. and Evans, William J. and Akin, Minta C.},
abstractNote = {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.},
doi = {10.1063/1.5079758},
journal = {Journal of Chemical Physics},
number = 7,
volume = 150,
place = {United States},
year = {Thu Feb 21 00:00:00 EST 2019},
month = {Thu Feb 21 00:00:00 EST 2019}
}
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https://doi.org/10.1063/1.5079758
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