Alfredo Fiorentino^1*, Enrico Drigo^1*, Stefano Baroni^1,2*, Paolo Pegolo^1,3*

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

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
README.md MD5md5:3bfc0da7d2b900dcb8f8aa3eb1d7d97b	1.5 KiB	README file with detailed descriptions.
hydro_glasses.zip MD5md5:d43a57301060ede656b08006687db1ee	19.4 MiB	Zip archive with the python package required for data analysis.
article_figures.zip MD5md5:1aabcea58e5d8cb1c9b193c71883bb70	3.7 MiB	Zip archive with scripts and data to reproduce the figures in the article.
1_aSi.zip MD5md5:9d575b7b7acca5985b459cf5c8a6f0fb	83.4 MiB	Zip archive with data relative to amorphous silicon.
2_aSiC.zip MD5md5:71e797ce0ac01de5258d0a6e454a74f2	1.0 GiB	Zip archive with data relative to amorphous silicon carbide.
3_aSiO2.zip MD5md5:0ee74d961066d4ec45d42d9bf1c02c34	1.6 GiB	Zip archive with the data relative to amorphous silica.

License

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

Keywords

MaX thermal transport amorphous solids glass