Michele Simoncelli^1*, Daniele Fournier², Massimiliano Marangolo², Etienne Balan³, Keevin Béneut³, Benoit Baptiste³, Béatrice Doisneau³, Nicola Marzari⁴, Francesco Mauri⁵

1 Theory of Condensed Matter Group of the Cavendish Laboratory, University of Cambridge (UK)

2 Sorbonne Université, CNRS, Institut des NanoSciences de Paris, INSP, UMR7588, F-75005 Paris, France

3 Sorbonne Université, CNRS, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, 75252 Paris, France

4 Theory and Simulation of Materials, and National Centre for Computational Design and Discovery of Novel Materials, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

5 Dipartimento di Fisica, Università di Roma La Sapienza, Italy

* Corresponding authors emails: ms2855@cam.ac.uk

DOI10.24435/materialscloud:3k-v7 [version v1]

Publication date: Jun 07, 2024

How to cite this record

Michele Simoncelli, Daniele Fournier, Massimiliano Marangolo, Etienne Balan, Keevin Béneut, Benoit Baptiste, Béatrice Doisneau, Nicola Marzari, Francesco Mauri, Temperature-invariant crystal-glass heat conduction: from meteorites to refractories, Materials Cloud Archive 2024.84 (2024), https://doi.org/10.24435/materialscloud:3k-v7

Description

The thermal conductivities of crystals and glasses vary strongly and with opposite trends upon heating, decreasing in crystals and increasing in glasses. Here, we show---with first-principles predictions based on the Wigner transport equation and thermoreflectance experiments---that the dominant transport mechanisms of crystals (particle-like propagation) and glasses (wave-like tunnelling) can coexist and compensate in materials with crystalline bond order and nearly glassy bond geometry. We demonstrate that ideal compensation emerges in silica tridymite, carved from a meteorite found in Steinbach (Germany) in 1724, and yields a ‘Propagation-Tunneling-Invariant’ (PTI) conductivity that is independent of temperature and intermediate between the opposite trends of α-quartz crystal and silica glass. We show how such PTI conductivity occurs in the quantum regime below the Debye temperature, and can largely persist at high temperatures in a geometrically amorphous tridymite phase found in refractory bricks fired for years in furnaces for steel smelting. Overall, we elucidate how disorder in the bond geometry determines the macroscopic conductivity, providing guidance to design materials for heat management, electronics, and phononics. We discuss implications to heat transfer in solids exposed to extreme temperature variations, ranging from planetary cooling to heating protocols to reduce the carbon footprint of industrial furnaces. This record contains the atomic structures studied of α-quartz crystal, average (AV) tridymite, monoclinic (MC) meteoritic tridymite, Topologically Ordered and Geometrically Amorphous (TOGA) HP tridymite, and silica glass.

Materials Cloud sections using this data

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File name	Size	Description
data.zip MD5md5:c2c7f12965d877a0649000a20a1f48fc	322.3 KiB	Atomic structures in POSCAR format of various SiO2 polymorphs

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Keywords

tridymite vitreous silica quartz TOGA HP tridymite