There is a newer version of the record available.

Published January 8, 2019 | Version v1
Dataset Open

Unified theory of thermal transport in crystals and disordered solids

  • 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.

* Contact person

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.

Files

File preview

files_description.md

All files

Files (29.4 MiB)

Name Size
md5:e562d7ef97949ebf285216e734c9bcee
369 Bytes Preview Download
md5:3b5e70d7ef3015aa33d575c7532cb11a
29.4 MiB Preview Download

References

Journal reference (Preprint where the data are discussed)
M. Simoncelli, N. Marzari, F. Mauri, Unified theory of thermal transport in crystals and disordered solids. arXiv preprint arXiv:1901.01964 (2019)