EAM potential for Hf-Nb-Ta-Zr high-entropy alloy


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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "EAM potential for Hf-Nb-Ta-Zr high-entropy alloy", 
    "keywords": [
      "EAM potential", 
      "high-entropy alloys", 
      "refractory elements", 
      "LAMMPS"
    ], 
    "description": "This is a LAMMPS readable EAM type potential file for Hf-Nb-Ta-Zr based high-entropy alloys (HEAs). In this potential file the elements are sequenced as Hf, Nb, Ta and Zr, respectively. This potential was previously used to model the HEA for the local lattice distortions due to short-range order clustering found in the alloy after long-term annealing at high-temperature. The input to build this potential is based on the physical properties of pure elements such as the lattice parameter, cohesive energy, elastic constants etc and the details are discussed in the associated reference. Units used are in eV/atom for energy and Angstrom for distance.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "", 
        "type": "Journal reference", 
        "citation": "S. Maiti, W. Steurer, Acta Materialia 106, 87-97 (2016)", 
        "comment": "Paper in which the method is described", 
        "doi": "10.1016/j.actamat.2016.01.018"
      }
    ], 
    "doi": "10.24435/materialscloud:2019.0052/v1", 
    "conceptrecid": "203", 
    "publication_date": "Sep 14, 2019, 00:00:00", 
    "edited_by": 98, 
    "_oai": {
      "id": "oai:materialscloud.org:204"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Tata Research Development and Design Centre, TCS Research, Pune, India"
        ], 
        "email": "soumya.maiti@tcs.com", 
        "familyname": "Maiti", 
        "givennames": "Soumyadipta"
      }, 
      {
        "affiliations": [
          "Laboratory of Crystallography, Department of Materials, ETH Zurich, Switzerland "
        ], 
        "familyname": "Steurer", 
        "givennames": "Walter"
      }
    ], 
    "owner": 12, 
    "license_addendum": "", 
    "mcid": "2019.0052/v1", 
    "_files": [
      {
        "size": 581827, 
        "checksum": "md5:91fa5e8e84ee8fff1de25ec3cd37a4af", 
        "description": "The EAM potential file is attached hereby as a zipped file.", 
        "key": "Hf-Nb-Ta-Zr_EAM_potential.zip"
      }, 
      {
        "size": 1092, 
        "checksum": "md5:4610db0a5aebfa21b8a75b73b5d215cc", 
        "description": "The descriptions about the attached EAM potential file is given in the README.txt file.", 
        "key": "README.txt"
      }
    ], 
    "id": "204", 
    "status": "published"
  }, 
  "revision": 1, 
  "updated": "2019-09-14T00:00:00+00:00", 
  "created": "2020-05-12T13:53:11.504011+00:00", 
  "id": "204"
}