Unearthing the foundational role of anharmonicity in heat transport in glasses

JSON Export

{
  "revision": 5, 
  "id": "2191", 
  "created": "2024-05-17T20:24:20.238662+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:wc-yf", 
    "status": "published", 
    "title": "Unearthing the foundational role of anharmonicity in heat transport in glasses", 
    "mcid": "2024.77", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "README file with detailed descriptions.", 
        "key": "README.md", 
        "size": 1563, 
        "checksum": "md5:3bfc0da7d2b900dcb8f8aa3eb1d7d97b"
      }, 
      {
        "description": "Zip archive with the python package required for data analysis.", 
        "key": "hydro_glasses.zip", 
        "size": 20373454, 
        "checksum": "md5:d43a57301060ede656b08006687db1ee"
      }, 
      {
        "description": "Zip archive with scripts and data to reproduce the figures in the article.", 
        "key": "article_figures.zip", 
        "size": 3884537, 
        "checksum": "md5:1aabcea58e5d8cb1c9b193c71883bb70"
      }, 
      {
        "description": "Zip archive with data relative to amorphous silicon.", 
        "key": "1_aSi.zip", 
        "size": 87483767, 
        "checksum": "md5:9d575b7b7acca5985b459cf5c8a6f0fb"
      }, 
      {
        "description": "Zip archive with data relative to amorphous silicon carbide.", 
        "key": "2_aSiC.zip", 
        "size": 1086710462, 
        "checksum": "md5:71e797ce0ac01de5258d0a6e454a74f2"
      }, 
      {
        "description": "Zip archive with the data relative to amorphous silica.", 
        "key": "3_aSiO2.zip", 
        "size": 1681677305, 
        "checksum": "md5:0ee74d961066d4ec45d42d9bf1c02c34"
      }
    ], 
    "owner": 225, 
    "_oai": {
      "id": "oai:materialscloud.org:2191"
    }, 
    "keywords": [
      "MaX", 
      "thermal transport", 
      "amorphous solids", 
      "glass"
    ], 
    "conceptrecid": "2190", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "doi": "10.48550/arXiv.2307.09370", 
        "url": "https://doi.org/10.48550/arXiv.2307.09370", 
        "comment": "Preprint where the data is discussed", 
        "citation": "A. Fiorentino, E. Drigo, S. Baroni, P. Pegolo, arXiv:2307.09370 (2023)"
      }
    ], 
    "publication_date": "May 23, 2024, 09:59:05", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2191", 
    "description": "The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that the harmonic approximation predicts that the bulk lattice thermal conductivity of harmonic solids inevitably diverges at any temperature, irrespective of configurational disorder, and that its ability to represent the heat-transport properties observed experimentally in most glasses is implicitly due to finite-size effects. Our theoretical analysis is thoroughly benchmarked against careful numerical simulations. Our findings thus reveal that a proper account of anharmonic effects is indispensable to predict a finite value for the bulk thermal conductivity in any solid material, be it crystalline or glassy. This record contains data and scripts to support the findings of the manuscript and ensure their reproducibility.", 
    "version": 1, 
    "contributors": [
      {
        "email": "afiorent@sissa.it", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy"
        ], 
        "familyname": "Fiorentino", 
        "givennames": "Alfredo"
      }, 
      {
        "email": "endrigo@sissa.it", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy"
        ], 
        "familyname": "Drigo", 
        "givennames": "Enrico"
      }, 
      {
        "email": "baroni@sissa.it", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy", 
          "CNR\u2014Istituto Officina dei Materiali, SISSA, 34136 Trieste, Italy"
        ], 
        "familyname": "Baroni", 
        "givennames": "Stefano"
      }, 
      {
        "email": "paolo.pegolo@epfl.ch", 
        "affiliations": [
          "SISSA\u2014Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy", 
          "COSMO\u2014Laboratory of Computational Science and Modelling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pegolo", 
        "givennames": "Paolo"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-05-23T07:59:05.575635+00:00"
}