Pure Magnesium DFT calculations for interatomic potential fitting

JSON Export

{
  "revision": 2, 
  "id": "381", 
  "created": "2020-05-12T13:53:59.408166+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2020.0046/v1", 
    "status": "published", 
    "title": "Pure Magnesium DFT calculations for interatomic potential fitting", 
    "mcid": "2020.0046/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "It corresponds to a dataset that is commonly used to fit interatomic potentials\r\nfor mechanics applications and includes structure-energy relationships for\r\nstructures used to calculate:\r\n\r\n1. Bulk properties\r\n   - Elastic constants\r\n   - Cohesive energy\r\n   - Energy-volume relationship\r\n\r\n2. Generalized stacking fault energies\r\n   - Curve for basal stacking fault\r\n   - Curve for pyramidal I stacking fault\r\n   - Curce for pyramidal II stacking fault\r\n   - Stable stacking faults with \\sigma_{3j} relaxation\r\n\r\n3. Decohesion and relaxed surfaces\r\n   - Basal plane\r\n   - Prism plane\r\n   - Pyramidal I plane\r\n   - Pyramidal II plane\r\n   - Relaxed surfaces\r\n\r\n4. Dimer\r\n   - 2 atom from small to large distance\r\n\r\n5. Corner and rod geometries\r\n   - Basal: bulk, dot, rod\r\n   - Pyramidal I: bulk, dot, rod\r\n   - Pyramidal II: bulk, dot, rod\r\n\r\n6. Vacancy formation energy\r\n   - Several structures with varying number of atoms\r\n\r\nThe dataset provides the raw unaltered VASP output.", 
        "key": "Mg_DFT_mechanical.tar.xz", 
        "size": 37288700, 
        "checksum": "md5:5584f25ba4e7edbcc638ae78ce2a2285"
      }
    ], 
    "owner": 18, 
    "_oai": {
      "id": "oai:materialscloud.org:381"
    }, 
    "keywords": [
      "DFT", 
      "magnesium", 
      "metallurgy", 
      "stacking faults", 
      "decohesion", 
      "surfaces", 
      "elasticity", 
      "MARVEL/DD2"
    ], 
    "conceptrecid": "380", 
    "is_last": false, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "", 
        "url": "", 
        "comment": "", 
        "citation": "M. Stricker, E. Mak, B. Yin, W.A. Curtin, in preparation (2020)"
      }
    ], 
    "publication_date": "Apr 27, 2020, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "381", 
    "description": "This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun Yin, Markus Stricker and William A. Curtin for fitting a neural network potential with Behler-Parrinello symmetry functions. Binglun Yin carried out the calculation.", 
    "version": 1, 
    "contributors": [
      {
        "email": "binglun.yin@epfl.ch", 
        "affiliations": [
          "Laboratory for Multiscale Mechanics Modeling, Institute of Mechanical Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland"
        ], 
        "familyname": "Yin", 
        "givennames": "Binglun"
      }, 
      {
        "email": "markus.stricker@epfl.ch", 
        "affiliations": [
          "Laboratory for Multiscale Mechanics Modeling, Institute of Mechanical Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland"
        ], 
        "familyname": "Stricker", 
        "givennames": "Markus"
      }, 
      {
        "email": "william.curtin@epfl.ch", 
        "affiliations": [
          "Laboratory for Multiscale Mechanics Modeling, Institute of Mechanical Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland"
        ], 
        "familyname": "Curtin", 
        "givennames": "W.A."
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2020-10-22T08:44:25.620287+00:00"
}