Michele Simoncelli¹, Nicola Marzari¹, Francesco Mauri^2*

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/v2 [version v2]

Publication date: Apr 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/v2 (2019), https://doi.org/10.24435/materialscloud:2019.0001/v2

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

Files

File name	Size	Description
data.zip MD5md5:71486e7985d7c221cabbe52d6ad9ab0a	28.9 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.

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External references

Keywords

Thermal conductivity CsPbBr3 Phonon linewidths