Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals

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{
  "revision": 2, 
  "id": "361", 
  "created": "2020-05-12T13:53:53.784987+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2020.0036/v1", 
    "status": "published", 
    "title": "Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals", 
    "mcid": "2020.0036/v1", 
    "license_addendum": "", 
    "_files": [
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        "description": "Source data for all the figure in the paper and Supplementary Information, in Excel files.", 
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    "owner": 74, 
    "_oai": {
      "id": "oai:materialscloud.org:361"
    }, 
    "keywords": [
      "Dual-phonon theory", 
      "thermal conductivity", 
      "theoretical calculation"
    ], 
    "conceptrecid": "360", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1038/s41467-020-16371-w", 
        "url": "https://www.nature.com/articles/s41467-020-16371-w", 
        "comment": "Computational work", 
        "citation": "Y. Luo, X. Yang, T. Feng, J. Wang, X. Ruan, Nature Communications, 11, 2554 (2020)"
      }
    ], 
    "publication_date": "Apr 11, 2020, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "361", 
    "description": "Many low-thermal-conductivity (\u03baL) crystals show intriguing temperature (T) dependence of \u03baL: \u03baL\u221dT-1 (crystal-like) at intermediate temperatures whereas weak T-dependence (glass-like) at high temperatures. It has been in debate whether thermal transport can still be described by phonons at the Ioffe-Regel limit. In this work, we propose that most phonons are still well defined for thermal transport, whereas they carry heat via dual channels: \u201cnormal\u201d phonons described by the Boltzmann transport equation theory and \u201cdiffuson-like\u201d phonons described by the diffusion theory. Three physics-based criteria are incorporated into first-principles calculations to judge mode-by-mode between the two phonon channels. Case studies on La2Zr2O7 and Tl3VSe4 show that normal phonons dominate low temperatures while diffuson-like phonons dominate high temperatures. Our present dual-phonon theory enlightens the physics of hierarchical phonon transport as approaching the Ioffe-Regel limit, and provides a numerical method that should be practically applicable to many materials with vibrational hierarchy. ", 
    "version": 1, 
    "contributors": [
      {
        "email": "yxluo13s@imr.ac.cn", 
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Luo", 
        "givennames": "Yixiu"
      }, 
      {
        "affiliations": [
          "Institute for Advanced Study, Shenzhen University, Shenzhen 518060, China"
        ], 
        "familyname": "Yang", 
        "givennames": "Xiaolong"
      }, 
      {
        "affiliations": [
          "Energy and Transportation Science Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States"
        ], 
        "familyname": "Feng", 
        "givennames": "Tianli"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Wang", 
        "givennames": "Jingyang"
      }, 
      {
        "affiliations": [
          "School of Mechanical Engineering and the Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, USA"
        ], 
        "familyname": "Ruan", 
        "givennames": "Xiulin"
      }
    ], 
    "edited_by": 74
  }, 
  "updated": "2020-08-25T07:51:56.219295+00:00"
}