First-principles characterization of thermal conductivity in LaPO₄-based alloys

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{
  "id": "1908", 
  "updated": "2023-09-27T12:48:46.501778+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Anees", 
        "affiliations": [
          "U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany"
        ], 
        "email": "anees@uni-bremen.de", 
        "familyname": "Pazhedath"
      }, 
      {
        "givennames": "Lorenzo", 
        "affiliations": [
          "U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany"
        ], 
        "email": "lbastone@uni-bremen.de", 
        "familyname": "Bastonero"
      }, 
      {
        "givennames": "Nicola", 
        "affiliations": [
          "U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany", 
          "Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, Switzerland", 
          "Laboratory for Materials Simulations, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland"
        ], 
        "email": "nicola.marzari@epfl.ch", 
        "familyname": "Marzari"
      }, 
      {
        "givennames": "Michele", 
        "affiliations": [
          "Cavendish Laboratory, Theory of Condensed Matter Group, University of Cambridge, United Kingdom"
        ], 
        "email": "ms2855@cam.ac.uk", 
        "familyname": "Simoncelli"
      }
    ], 
    "title": "First-principles characterization of thermal conductivity in LaPO\u2084-based alloys", 
    "_oai": {
      "id": "oai:materialscloud.org:1908"
    }, 
    "keywords": [
      "Thermal transport", 
      "Alloys", 
      "Thermal barrier coating", 
      "First-principles", 
      "Anharmonicity and disorder"
    ], 
    "publication_date": "Sep 27, 2023, 14:48:46", 
    "_files": [
      {
        "key": "data-LaPO4.zip", 
        "description": "Thermal transport in LaPO<sub>4</sub>-based alloys studied in the paper \"First-principles characterization of thermal conductivity in LaPO<sub>4</sub>-based alloys\" by A. Pazhedath, L. Bastonero, N. Marzari, and M. Simoncelli", 
        "checksum": "md5:61e1096b1e0dcce6e2987b498d88c641", 
        "size": 4276204
      }
    ], 
    "references": [
      {
        "citation": "A. Pazhedath, L. Bastonero, N. Marzari, and M. Simoncelli, (in preparation), (2023)", 
        "type": "Preprint"
      }
    ], 
    "description": "Alloys based on lanthanum phosphate (LaPO\u2084) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperature range. To enhance the thermal-insulation performance of these alloys, it is essential to comprehensively understand the fundamental physics governing their heat conduction. Here, we employ the Wigner formulation of thermal transport in conjunction with first-principles calculations to elucidate how the interplay between anharmonicity and compositional disorder determines the thermal properties of La<sub>1-x</sub>Gd<sub>x</sub>PO\u2084 alloys, and discuss the fundamental physics underlying the emergence and coexistence of particle-like and wave-like heat-transport mechanisms. Our predictions for microscopic vibrational properties (temperature-dependent Raman spectrum) and for macroscopic thermal conductivity are validated against experiments. Finally, we leverage these findings to devise strategies to optimize the performance of thermal barrier coatings.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "1907", 
    "is_last": true, 
    "mcid": "2023.149", 
    "edited_by": 576, 
    "id": "1908", 
    "owner": 1139, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:ft-j0"
  }, 
  "revision": 14, 
  "created": "2023-09-19T16:03:19.476632+00:00"
}