Alfredo Fiorentino^1*, Paolo Pegolo^1*, Stefano Baroni^1,2*

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

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

* Corresponding authors emails: afiorent@sissa.it, ppegolo@sissa.it, baroni@sissa.it

DOI10.24435/materialscloud:k2-0n [version v1]

Publication date: Jul 28, 2023

How to cite this record

Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Hydrodynamic finite-size scaling of the thermal conductivity in glasses, Materials Cloud Archive 2023.120 (2023), doi: 10.24435/materialscloud:k2-0n.

Description

In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on the Green-Kubo linear response or the Wigner-transport equation, bridges this model for glasses with the traditional Boltzmann kinetic approach for crystals. The computational effort required by these methods usually scales as the cube of the number of atoms, thus severely limiting the size range of computationally affordable glass models. Leveraging hydrodynamic arguments, we show how this issue can be overcome through a simple formula to extrapolate a reliable estimate of the bulk thermal conductivity of glasses from finite models of moderate size. We showcase our findings for realistic models of paradigmatic glassy materials. This repository contains example inputs to compute the hydrodynamic extrapolation of the thermal conductivity of glasses. Explicit examples are for amorphous silicon. Optimized atomic configurations are provided also for amorphous silica and silicon carbide.

Materials Cloud sections using this data

Files

File name	Size	Description
archive.zip MD5md5:b52008cd7331377401ef44f6ad6d6d7f	2.5 GiB	Archive containing all the folders and files detailed in the README file.
README.txt MD5md5:6d7dbb0383e2e423657fc314bbf74fec	2.9 KiB	README file with details

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 glasses amorphous solids size effects