Estimates of crystalline LiF thermal conductivity at high temperature and pressure by a Green-Kubo method

Jones, R. E.; Ward, D. K.

doi:10.1103/PhysRevB.94.014309

Title: Estimates of crystalline LiF thermal conductivity at high temperature and pressure by a Green-Kubo method

Journal Article · Mon Jul 18 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.014309· OSTI ID:1297821

Jones, R. E. ^[1]; Ward, D. K. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Here, given the unique optical properties of LiF, it is often used as an observation window in high-temperature and -pressure experiments; hence, estimates of its transmission properties are necessary to interpret observations. Since direct measurements of the thermal conductivity of LiF at the appropriate conditions are difficult, we resort to molecular simulation methods. Using an empirical potential validated against ab initio phonon density of states, we estimate the thermal conductivity of LiF at high temperatures (1000–4000 K) and pressures (100–400 GPa) with the Green-Kubo method. We also compare these estimates to those derived directly from ab initio data. To ascertain the correct phase of LiF at these extreme conditions, we calculate the (relative) phase stability of the B1 and B2 structures using a quasiharmonic ab initio model of the free energy. We also estimate the thermal conductivity of LiF in an uniaxial loading state that emulates initial stages of compression in high-stress ramp loading experiments and show the degree of anisotropy induced in the conductivity due to deformation.

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Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1297821

Alternate ID(s):: OSTI ID: 1263718

Report Number(s):: SAND-2016-3197J; PRBMDO; 637775

Journal Information:: Physical Review B, Vol. 94, Issue 1; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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