Calculating lattice thermal conductivity: a synopsis

G Fugallo, L Colombo - Physica Scripta, 2018 - iopscience.iop.org
Physica Scripta, 2018iopscience.iop.org
We provide a tutorial introduction to the modern theoretical and computational schemes
available to calculate the lattice thermal conductivity in a crystalline dielectric material. While
some important topics in thermal transport will not be covered (including thermal boundary
resistance, electronic thermal conduction, and thermal rectification), we aim at:(i) framing the
calculation of thermal conductivity within the general non-equilibrium thermodynamics
theory of transport coefficients,(ii) presenting the microscopic theory of thermal conduction …
Abstract
We provide a tutorial introduction to the modern theoretical and computational schemes available to calculate the lattice thermal conductivity in a crystalline dielectric material. While some important topics in thermal transport will not be covered (including thermal boundary resistance, electronic thermal conduction, and thermal rectification), we aim at:(i) framing the calculation of thermal conductivity within the general non-equilibrium thermodynamics theory of transport coefficients,(ii) presenting the microscopic theory of thermal conduction based on the phonon picture and the Boltzmann transport equation, and (iii) outlining the molecular dynamics schemes to calculate heat transport. A comparative and critical addressing of the merits and drawbacks of each approach will be discussed as well.
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