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Unearthing the foundational role of anharmonicity in heat transport in glasses

Alfredo Fiorentino1*, Enrico Drigo1*, Stefano Baroni1,2*, Paolo Pegolo1,3*

1 SISSA—Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy

2 CNR—Istituto Officina dei Materiali, SISSA, 34136 Trieste, Italy

3 COSMO—Laboratory of Computational Science and Modelling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

* Corresponding authors emails: afiorent@sissa.it, endrigo@sissa.it, baroni@sissa.it, paolo.pegolo@epfl.ch
DOI10.24435/materialscloud:wc-yf [version v1]

Publication date: May 23, 2024

How to cite this record

Alfredo Fiorentino, Enrico Drigo, Stefano Baroni, Paolo Pegolo, Unearthing the foundational role of anharmonicity in heat transport in glasses, Materials Cloud Archive 2024.77 (2024), https://doi.org/10.24435/materialscloud:wc-yf


The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that the harmonic approximation predicts that the bulk lattice thermal conductivity of harmonic solids inevitably diverges at any temperature, irrespective of configurational disorder, and that its ability to represent the heat-transport properties observed experimentally in most glasses is implicitly due to finite-size effects. Our theoretical analysis is thoroughly benchmarked against careful numerical simulations. Our findings thus reveal that a proper account of anharmonic effects is indispensable to predict a finite value for the bulk thermal conductivity in any solid material, be it crystalline or glassy. This record contains data and scripts to support the findings of the manuscript and ensure their reproducibility.

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File name Size Description
1.5 KiB README file with detailed descriptions.
19.4 MiB Zip archive with the python package required for data analysis.
3.7 MiB Zip archive with scripts and data to reproduce the figures in the article.
83.4 MiB Zip archive with data relative to amorphous silicon.
1.0 GiB Zip archive with data relative to amorphous silicon carbide.
1.6 GiB Zip archive with the data relative to amorphous silica.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (Preprint where the data is discussed)


MaX thermal transport amorphous solids glass

Version history:

2024.77 (version v1) [This version] May 23, 2024 DOI10.24435/materialscloud:wc-yf