Kamil Iwanowski¹, Gábor Csányi², Michele Simoncelli^1,3*

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

2 Applied Mechanics Group, Mechanics, Materials and Design, Department of Engineering, University of Cambridge (UK)

3 Department of Applied Physics and Applied Mathematics, Columbia University, New York (USA)

* Corresponding authors emails: michele.simoncelli@columbia.edu

DOI10.24435/materialscloud:nh-ep [version v1]

Publication date: Jan 12, 2025

How to cite this record

Kamil Iwanowski, Gábor Csányi, Michele Simoncelli, Bond-network entropy governs heat transport in coordination-disordered solids, Materials Cloud Archive 2025.8 (2025), https://doi.org/10.24435/materialscloud:nh-ep

Description

Understanding how the vibrational and thermal properties of solids are influenced by atomistic structural disorder is of fundamental scientific interest, and paramount to designing materials for next-generation energy technologies. While several studies indicate that structural disorder strongly influences the thermal conductivity, the fundamental physics governing the disorder-conductivity relation remains elusive. Here we show that order-of-magnitude, disorder-induced variations of conductivity in network solids can be predicted from a bond-network entropy, an atomistic structural descriptor that quantifies heterogeneity in the topology of the atomic-bond network. We employ the Wigner formulation of thermal transport to demonstrate the existence of a relation between the bond-network entropy, and observables such as smoothness of the vibrational density of states (VDOS) and macroscopic conductivity. We also show that the smoothing of the VDOS encodes information about the thermal resistance induced by disorder, and can be directly related to phenomenological models for phonon-disorder scattering based on the semiclassical Peierls-Boltzmann equation. Our findings rationalize the conductivity variations of disordered carbon polymorphs ranging from nanoporous electrodes to defective graphite used as a moderator in nuclear reactors. This database contains the models of structures reported in the paper referenced below.

Materials Cloud sections using this data

Files

File name	Size	Description
data.zip MD5md5:0fef7f812eb24ec03528ad31ba63221e	793.1 KiB	Models of structures used in the article "Bond-Network Entropy Governs Heat Transport in Coordination-Disordered Solids" by K. Iwanowski, G. Csányi and M. Simoncelli. Data is grouped into five groups containing 1) Amorphous Carbon (AC) 2) Carbide-Derived Carbon (CDC) 3) Irradiated Graphite (IRG) 4) Phase-Separated Phase (PSP) and 5) Variable-Porosity Carbon (VPC). For CDC and IRG we provide only the information about articles from which the structures were sourced.

License

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External references

Keywords

Thermal conductivity Carbon Structure-Property Relationship