Investigating finite-size effects in computer simulations of superionic materials


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{
  "metadata": {
    "is_last": true, 
    "publication_date": "Feb 04, 2022, 18:34:00", 
    "edited_by": 576, 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "_files": [
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        "key": "alpha-AgI.zip", 
        "size": 600676721, 
        "description": "Zipped directory containing inputs and results of the LAMMPS simulation of alpha-AgI at different temperatures and system sizes"
      }, 
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        "key": "Argon.zip", 
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        "description": "Zipped directory containing inputs and results of the LAMMPS simulation of FCC argon at different temperatures and system sizes"
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        "key": "CaF2.zip", 
        "size": 804978718, 
        "description": "Zipped directory containing inputs and results of the LAMMPS simulation of CaF2 at different temperatures and system sizes"
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        "key": "PbF2.zip", 
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        "description": "Zipped directory containing inputs and results of the LAMMPS simulation of PbF2 at different temperatures and system sizes"
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        "key": "PbF2_XM.zip", 
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        "description": "Zipped directory containing inputs and results of the LAMMPS simulation of PbF2 at different temperatures and system sizes, with modified masses"
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        "key": "UO2.zip", 
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        "description": "Zipped directory containing inputs and results of the LAMMPS simulation of UO2 at different temperatures and system sizes"
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        "key": "UO2_heat.zip", 
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        "description": "Zipped directory containing inputs and results of the LAMMPS simulation of heat transport in UO2 at different temperatures and system sizes"
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        "description": "SportTran-Thermocepstrum version employed in the analysis of thermal transport from simulations"
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        "key": "analisi.zip", 
        "size": 269021325, 
        "description": "ANALISI - code employed to perform the calculation of diffusion coefficient. Instructions on compilation and use are provided in the main directory"
      }, 
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        "description": "LAMMPS version employed in the simulations"
      }, 
      {
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        "key": "NOTEBOOK_MC_FSE_SI.ipynb", 
        "size": 11919624, 
        "description": "Jupyter Notebook employed to analyze the data. The directories containing the data (uploaded in this record) must be unzipped and the Jupyter notebook must be run in their parent directory. Simulations shall be thus accessed with the default path used inside the notebook; in this way, for instance, \"./PbF2/NVE_L_T_6p056_heat/\" specifies the set of NVE simulations of heat transport of PbF2 at 6.056 angstrom lattice."
      }, 
      {
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        "key": "README.txt", 
        "size": 1544, 
        "description": "README file a more extensive description of the data."
      }
    ], 
    "mcid": "2022.22", 
    "keywords": [
      "Marie Curie Fellowship", 
      "H2020", 
      "molecular dynamics simulation", 
      "transport"
    ], 
    "contributors": [
      {
        "givennames": "Federico", 
        "email": "federico.grasselli@epfl.ch", 
        "familyname": "Grasselli", 
        "affiliations": [
          "Laboratory of Computational Science and Modelling (COSMO), IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:jy-tw", 
    "title": "Investigating finite-size effects in computer simulations of superionic materials", 
    "id": "1248", 
    "description": "The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2 (type II), and the alpha phase of AgI (type I). Largely validated empirical force-fields are employed to run ns-long simulations and extract general trends for several properties, at increasing size and in a wide temperature range.\nThis work shows that, for the considered type-II superionic conductors, the diffusivity dramatically depend on the system size and that the superionic regime is shifted to larger temperatures in smaller cells. Furthermore, only simulations of several hundred atoms are able to capture the experimentally-observed, characteristic change in the activation energy of the diffusion process, occurring at the order-disorder transition to the superionic regime. Finite-size effects on ion diffusion are instead much weaker in alpha-AgI. The thermal conductivity is found generally smaller for smaller cells, where the temperature-independent (Allen-Feldman) regime is also reached at significantly lower temperatures. The finite-size effects on the thermal motion of the non-mobile ions composing the solid matrix follow the simple law which holds for solids.\nIn this record, I collect the input files employed to run the simulations, the data obtained from the latter and the Jupiter Notebook used to analyze the data.", 
    "owner": 145, 
    "_oai": {
      "id": "oai:materialscloud.org:1248"
    }, 
    "conceptrecid": "1247", 
    "references": [
      {
        "comment": "Preprint where the data is discussed", 
        "citation": "F. Grasselli, arXiv (2022), (in preparation)", 
        "type": "Preprint"
      }
    ]
  }, 
  "updated": "2022-02-04T17:34:00.390274+00:00", 
  "revision": 6, 
  "id": "1248", 
  "created": "2022-02-04T09:52:13.921235+00:00"
}