This record has versions v1, v2. This is version v1.
×

Recommended by

Indexed by

Unified theory of thermal transport in crystals and disordered solids

Michele Simoncelli1, Nicola Marzari1, Francesco Mauri2*

1 Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.

2 Dipartimento di Fisica, Università di Roma La Sapienza, Piazzale Aldo Moro 5, I-00185 Roma, Italy.

* Corresponding authors emails: francesco.mauri@uniroma1.it
DOI10.24435/materialscloud:2019.0001/v1 [version v1]

Publication date: Jan 08, 2019

How to cite this record

Michele Simoncelli, Nicola Marzari, Francesco Mauri, Unified theory of thermal transport in crystals and disordered solids, Materials Cloud Archive 2019.0001/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0001/v1

Description

Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls; in glasses, the lack of periodicity breaks Peierls' picture and heat is mainly carried by the coupling of vibrational modes, often described by a harmonic theory introduced by Allen and Feldman. Anharmonicity or disorder are thus the limiting factors for thermal conductivity in crystals or glasses; hitherto, no transport equation has been able to account for both. In the paper https://arxiv.org/abs/1901.01964, we derive such equation, resulting in a thermal conductivity that reduces to the Peierls and Allen-Feldman limits, respectively, in anharmonic-and-ordered or harmonic-and-disordered solids, while also covering the intermediate regimes where both effects are relevant. This approach also solves the long-standing problem of accurately predicting the thermal properties of crystals with ultralow or glass-like thermal conductivity, as we show with an application to a thermoelectric material representative of this class. This database contains the raw data related to the images reported in the paper https://arxiv.org/abs/1901.01964.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
data.zip
MD5md5:3b5e70d7ef3015aa33d575c7532cb11a
29.4 MiB Raw data and python scripts to generate the images of the article "Unified theory of thermal transport in crystals and disordered solids" by Michele Simoncelli, Nicola Marzari and Francesco Mauri. Read the file README.txt for details.

License

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

Keywords

Thermal conductivity CsPbBr3 Phonon linewidths