Statistical analysis and molecular dynamics simulations of the thermal conductivity of lennard–Jones solids including their pressure and temperature dependencies
File(s)pssb.202000344.pdf (1.29 MB)
Published version
Author(s)
Heyes, David M
Dini, Daniele
Smith, Edward R
Type
Journal Article
Abstract
Aspects of the thermal conductivity, λ, of a Lennard–Jones (LJ) solid along an isotherm and the sublimation line are studied using equilibrium molecular dynamics (MD) simulations. A reformulation of the Green–Kubo time correlation function expression for λ in the form of a probability distribution function (PDF) of single trajectory contributions (STC) exhibits the same characteristic statistical trends as found previously for liquids, even at high pressures and low temperatures. The analysis reveals that for short periods of time the thermal conductivity can be negative. This feature is evident along the sublimation line isobar and a low‐temperature isotherm going to high densities. Along the isobar and isotherm lines, λ is to a good approximation a power law in temperature and density, respectively. This behavior is used in a more general thermodynamics‐based analysis description of the state point dependence of the thermal conductivity. The heat flux autocorrelation function increasingly develops a damped oscillatory appearance as pressure increases or temperature decreases, consistent with the phonon formulation of thermal conductivity.
Date Issued
2020-10
Date Acceptance
2020-07-21
Citation
Physica Status Solidi B: Basic Solid State Physics, 2020, 257 (10), pp.1-14
ISSN
0370-1972
Publisher
Wiley
Start Page
1
End Page
14
Journal / Book Title
Physica Status Solidi B: Basic Solid State Physics
Volume
257
Issue
10
Copyright Statement
© 2020 The Authors. Published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://onlinelibrary.wiley.com/doi/10.1002/pssb.202000344
Grant Number
EP/N025954/1
Subjects
Science & Technology
Physical Sciences
Physics, Condensed Matter
Physics
molecular dynamics simulations
probability distribution functions
solids
thermal conductivity
COMPUTER EXPERIMENTS
FLUID COEXISTENCE
ARGON
EQUILIBRIUM
LIQUIDS
DECOMPOSITION
SYSTEMS
LINE
Applied Physics
0204 Condensed Matter Physics
0206 Quantum Physics
1007 Nanotechnology
Publication Status
Published
Date Publish Online
2020-08-12