Derivation of a hydrodynamic heat equation from the phonon Boltzmann equation for general semiconductors

Lluc Sendra*, Albert Beardo, Pol Torres, Javier Bafaluy, F. Xavier Alvarez, Juan Camacho

*Corresponding author for this work

Research output: Contribution to journalArticleResearchpeer-review

3 Citations (Scopus)

Abstract

We present a formalism to solve the phonon Boltzmann transport equation (BTE) for finite Knudsen numbers that supplies a hydrodynamic heat transport equation similar to the Navier-Stokes equation for general semiconductors. This generalization of Fourier's law applies in general cases, from systems dominated by momentum-preserving normal collisions, as is well known, to kinetic materials dominated by resistive collisions, where it captures nonlocal effects. The key feature of our framework is that the macrostate is described in terms of the heat flux and its first derivatives. We obtain explicit expressions for the nonequilibrium phonon distribution and for the geometry-independent macroscopic parameters as a function of phonon properties that can be calculated from first principles. Ab initio model predictions are found to agree with a wide range of experiments in silicon. In contrast to approaches directly based on the BTE, the hydrodynamic equation can be solved in arbitrary geometries, thus providing a powerful tool for nanoscale heat modeling at a low computational cost.

Original languageEnglish
Article number140301
Number of pages6
JournalPhysical Review B
Volume103
Issue number14
DOIs
Publication statusPublished - 16 Apr 2021

Keywords

  • INITIO MOLECULAR-DYNAMICS
  • TOTAL-ENERGY CALCULATIONS
  • THERMAL-CONDUCTIVITY
  • TRANSPORT
  • SOUND
  • MODEL

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