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

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.
Authors:
 [1] ;  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
OSTI Identifier:
1297821
Report Number(s):
SAND--2016-3197J
Journal ID: ISSN 2469-9950; PRBMDO; 637775
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 1; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY