Bond-network entropy governs heat transport in coordination-disordered solids

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{
  "updated": "2025-01-12T17:03:34.384419+00:00", 
  "metadata": {
    "version": 1, 
    "conceptrecid": "2516", 
    "_oai": {
      "id": "oai:materialscloud.org:2517"
    }, 
    "owner": 1613, 
    "contributors": [
      {
        "familyname": "Iwanowski", 
        "affiliations": [
          "Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge (UK)"
        ], 
        "givennames": "Kamil"
      }, 
      {
        "familyname": "Cs\u00e1nyi", 
        "affiliations": [
          "Applied Mechanics Group, Mechanics, Materials and Design, Department of Engineering, University of Cambridge (UK)"
        ], 
        "givennames": "G\u00e1bor"
      }, 
      {
        "familyname": "Simoncelli", 
        "givennames": "Michele", 
        "affiliations": [
          "Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge (UK)", 
          "Department of Applied Physics and Applied Mathematics, Columbia University, New York (USA)"
        ], 
        "email": "michele.simoncelli@columbia.edu"
      }
    ], 
    "edited_by": 576, 
    "title": "Bond-network entropy governs heat transport in coordination-disordered solids", 
    "status": "published", 
    "license_addendum": null, 
    "keywords": [
      "Thermal conductivity", 
      "Carbon", 
      "Structure-Property Relationship"
    ], 
    "is_last": true, 
    "id": "2517", 
    "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. \nThis database contains the models of structures reported in the paper referenced below.", 
    "mcid": "2025.8", 
    "doi": "10.24435/materialscloud:nh-ep", 
    "publication_date": "Jan 12, 2025, 18:03:34", 
    "license": "Creative Commons Attribution Non Commercial 4.0 International", 
    "_files": [
      {
        "checksum": "md5:0fef7f812eb24ec03528ad31ba63221e", 
        "size": 812148, 
        "description": "Models of structures used in the article \"Bond-Network Entropy Governs Heat Transport in Coordination-Disordered Solids\" by K. Iwanowski, G. Cs\u00e1nyi 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.", 
        "key": "data.zip"
      }
    ], 
    "references": [
      {
        "type": "Preprint", 
        "citation": "K. Iwanowski, G. Cs\u00e1nyi, M. Simoncelli, Bond-Network Entropy Governs Heat Transport in Coordination-Disordered Solids, arXiv preprint arXiv:2412.12753 (2024)", 
        "url": "https://arxiv.org/abs/2412.12753", 
        "comment": "Preprint where the data are discussed"
      }
    ]
  }, 
  "id": "2517", 
  "created": "2024-12-30T11:14:04.630888+00:00", 
  "revision": 8
}