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:
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), doi: 10.24435/materialscloud:2019.0001/v2.


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, 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

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Thermal conductivity CsPbBr3 Phonon linewidths