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

R. E. Jones and D. K. Ward
Phys. Rev. B 94, 014309 – Published 18 July 2016

Abstract

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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  • Received 15 April 2016
  • Revised 9 June 2016

DOI:https://doi.org/10.1103/PhysRevB.94.014309

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

R. E. Jones* and D. K. Ward

  • Sandia National Laboratories, P.O. Box 969, Livermore, California 94551, USA

  • *Corresponding author: rjones@sandia.gov

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Issue

Vol. 94, Iss. 1 — 1 July 2016

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