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Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

Author

Listed:
  • Leyla Isaeva

    (SISSA – Scuola Internazionale Superiore di Studi Avanzati)

  • Giuseppe Barbalinardo

    (University of California at Davis)

  • Davide Donadio

    (University of California at Davis)

  • Stefano Baroni

    (SISSA – Scuola Internazionale Superiore di Studi Avanzati
    SISSA)

Abstract

We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and the Allen-Feldman model in glasses, leveraging interatomic force constants and normal-mode linewidths computed at mechanical equilibrium. At variance with molecular dynamics, our approach naturally and easily accounts for quantum mechanical effects in energy transport. Our methodology is carefully validated against results for crystalline and amorphous silicon from equilibrium molecular dynamics and, in the former case, from the Boltzmann transport equation.

Suggested Citation

  • Leyla Isaeva & Giuseppe Barbalinardo & Davide Donadio & Stefano Baroni, 2019. "Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach," Nature Communications, Nature, vol. 10(1), pages 1-6, December.
    • Handle: RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-11572-4
    DOI: 10.1038/s41467-019-11572-4
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    Cited by:

    1. Zezhu Zeng & Xingchen Shen & Ruihuan Cheng & Olivier Perez & Niuchang Ouyang & Zheyong Fan & Pierric Lemoine & Bernard Raveau & Emmanuel Guilmeau & Yue Chen, 2024. "Pushing thermal conductivity to its lower limit in crystals with simple structures," Nature Communications, Nature, vol. 15(1), pages 1-9, December.
    2. Mohammad Hadi & Haoming Luo & Stéphane Pailhès & Anne Tanguy & Anthony Gravouil & Flavio Capotondi & Dario Angelis & Danny Fainozzi & Laura Foglia & Riccardo Mincigrucci & Ettore Paltanin & Emanuele P, 2024. "The effect of echoes interference on phonon attenuation in a nanophononic membrane," Nature Communications, Nature, vol. 15(1), pages 1-9, December.

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