Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
10.1038/s41467-019-11572-4
Crossref journal-article
Springer Science and Business Media LLC
Nature Communications (297)
Abstract

AbstractWe 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.

Bibliography

Isaeva, L., Barbalinardo, G., Donadio, D., & Baroni, S. (2019). Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach. Nature Communications, 10(1).

Authors 4
  1. Leyla Isaeva (first)
  2. Giuseppe Barbalinardo (additional)
  3. Davide Donadio (additional)
  4. Stefano Baroni (additional)
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Dates
Type When
Created 5 years, 11 months ago (Aug. 26, 2019, 6:02 a.m.)
Deposited 2 years, 8 months ago (Dec. 16, 2022, 7:55 p.m.)
Indexed 2 weeks, 2 days ago (Aug. 6, 2025, 9:22 a.m.)
Issued 5 years, 11 months ago (Aug. 26, 2019)
Published 5 years, 11 months ago (Aug. 26, 2019)
Published Online 5 years, 11 months ago (Aug. 26, 2019)
Funders 0

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@article{Isaeva_2019, title={Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach}, volume={10}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/s41467-019-11572-4}, DOI={10.1038/s41467-019-11572-4}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Isaeva, Leyla and Barbalinardo, Giuseppe and Donadio, Davide and Baroni, Stefano}, year={2019}, month=aug }