Atomistic simulations of the crystallization of amorphous GeTe nanoparticles

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{
  "revision": 5, 
  "created": "2024-10-22T09:26:29.576725+00:00", 
  "id": "2422", 
  "updated": "2024-11-07T11:20:13.923659+00:00", 
  "metadata": {
    "edited_by": 576, 
    "description": "The effect of dimensionality reduction on the crystallization kinetics of phase change materials is of relevance for the operation of ultrascaled memory devices. Therefore, the crystallization of amorphous nanoparticles (NPs) of the prototypical phase change compounds, GeTe and Ge\u2082Sb\u2082Te\u2085, has been addressed by several experimental works in recent years. In this work, we performed molecular dynamics simulations of the crystallization process of amorphous GeTe NPs with diameter in the range 3-6 nm (512-4096 atoms) by exploiting a machine-learned interatomic potential. We saw a few crystal nucleation events in the larger NPs but no crystallization in the smallest NP, 3 nm in diameter, in simulations lasting up to 80 ns in the temperature range 500-750 K. The analysis of the crystallization kinetics suggests that the nucleation rate per volume decreases with the NP size to an extent that prevents us from seeing crystallization in the smallest NP on our simulation time scale. This result is consistent with the large raise in crystallization temperature observed experimentally for NPs with diameters shorter than 3.5 nm.", 
    "owner": 1537, 
    "version": 1, 
    "publication_date": "Oct 23, 2024, 15:32:21", 
    "mcid": "2024.172", 
    "id": "2422", 
    "contributors": [
      {
        "familyname": "Acharya", 
        "affiliations": [
          "Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, 20125, Milan, Italy"
        ], 
        "givennames": "Debdipto"
      }, 
      {
        "familyname": "Abou El Kheir", 
        "affiliations": [
          "Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, 20125, Milan, Italy"
        ], 
        "givennames": "Omar"
      }, 
      {
        "familyname": "Perego", 
        "affiliations": [
          "Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, 20125, Milan, Italy"
        ], 
        "givennames": "Simone"
      }, 
      {
        "familyname": "Campi", 
        "affiliations": [
          "Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, 20125, Milan, Italy"
        ], 
        "givennames": "Davide"
      }, 
      {
        "email": "marco.bernasconi@unimib.it", 
        "familyname": "Bernasconi", 
        "affiliations": [
          "Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, 20125, Milan, Italy"
        ], 
        "givennames": "Marco"
      }
    ], 
    "is_last": false, 
    "keywords": [
      "Neural Network Potential", 
      "Crystallization", 
      "Phase Change Materials", 
      "GeTe", 
      "molecular dynamics simulation", 
      "Neuromophic Computing"
    ], 
    "_files": [
      {
        "size": 118464825, 
        "key": "coord-500K.dump", 
        "description": "Trajectory Files", 
        "checksum": "md5:517b15be36b2e12011e77f4d6cbaa08b"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "status": "published", 
    "license_addendum": null, 
    "title": "Atomistic simulations of the crystallization of amorphous GeTe nanoparticles", 
    "conceptrecid": "2421", 
    "_oai": {
      "id": "oai:materialscloud.org:2422"
    }, 
    "references": [
      {
        "citation": "D. Acharya, O. Abou El Kheir, S. Perego, D. Campi, M. Bernasconi, The Journal of Physical Chemistry C, (2024)", 
        "type": "Preprint"
      }
    ], 
    "doi": "10.24435/materialscloud:gx-k3"
  }
}