Unified theory of thermal transport in crystals and glasses
By Michele Simoncelli, Nicola Marzari, F. Mauri. Nature Physics, 2019
542 citations recorded by the source corpus.
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, while in glasses the lack of periodicity breaks Peierls’s 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. Here, we derive such an equation, resulting in a thermal conductivity that reduces to the Peierls and Allen–Feldman limits, respectively, in anharmonic crystals or harmonic glasses, 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.A unified theory for the conduction of heat in materials is derived and shown to account for both the limiting regimes of periodic crystals and aperiodic glasses.
Subfields: Materials Chemistry, Mechanics of Materials
View Paper: https://www.semanticscholar.org/paper/60dcf7376b18e03103052413c48bb517335b6bc5
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In Materials Chemistry
- Michele Simoncelli
- Nicola Marzari
- F. Mauri
- Carla Verdi
- Georg Kresse
- Ferenc Karsai
- Ryosuke Jinnouchi
- Yuri Mishin
In Mechanics of Materials
Citations in the corpus
- Wigner Formulation of Thermal Transport in Solids (2021, methodology): “[37] (see Appendix D for a detailed analysis on how the x component of the conductivity tensor of CsPbBr3 changes between the size-consistent smooth phase convention and the size-inconsistent step-like phase convention).”
- Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials (2021, background): “(6) is generally ill-conditioned and requires regularization, Eq.”