DFT calculations of surface binding and interstitial hydrogen formation energies for plasma-facing materials

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{
  "updated": "2024-10-16T11:59:34.494370+00:00", 
  "id": "2410", 
  "metadata": {
    "publication_date": "Oct 16, 2024, 13:59:34", 
    "edited_by": 576, 
    "doi": "10.24435/materialscloud:9k-09", 
    "references": [
      {
        "url": "https://arxiv.org/abs/2407.00858", 
        "citation": "A. Fedrigucci, N. Marzari, P. Ricci, arXiv preprint arXiv:2407.00858 (2024)", 
        "type": "Preprint"
      }
    ], 
    "description": "This dataset contains the results of density functional theory (DFT) calculations performed using Quantum ESPRESSO to study surface binding energies (SBE) and the formation energies of interstitial hydrogen (H-IFE) in various plasma-facing materials (PFMs). These calculations support the findings reported in the article Comprehensive Screening of Plasma-Facing Materials for Nuclear Fusion, where a combination of peer-reviewed data from the PAULING FILE database and first-principles calculations are used to evaluate potential PFM candidates. Key results include a detailed comparison of tungsten and alternative refractory materials, focusing on their behavior under intense neutron bombardment and plasma interactions in nuclear fusion reactors. The dataset includes input and output files from the Quantum ESPRESSO simulations, offering valuable insight into defect energetics in candidate materials.", 
    "contributors": [
      {
        "email": "andrea.fedrigucci@epfl.ch", 
        "affiliations": [
          "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, CH-1015 Lausanne, Switzerland", 
          "Swiss Plasma Center (SPC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "givennames": "Andrea", 
        "familyname": "Fedrigucci"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "affiliations": [
          "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, CH-1015 Lausanne, Switzerland", 
          "Laboratory for Materials Simulations, Paul Scherrer Institut, CH-5232 Villigen, Switzerland"
        ], 
        "givennames": "Nicola", 
        "familyname": "Marzari"
      }, 
      {
        "email": "paolo.ricci@epfl.ch", 
        "affiliations": [
          "Swiss Plasma Center (SPC), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "givennames": "Paolo", 
        "familyname": "Ricci"
      }
    ], 
    "is_last": true, 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Quantum ESPRESSO input and output files to compute SBE and H-IFE", 
        "checksum": "md5:56aadb3e22b5a0d52ff75d5757798aaa", 
        "size": 46921676, 
        "key": "PFMs_screening_QE_data.tar.xz"
      }, 
      {
        "description": "Detailed description of uploaded files", 
        "checksum": "md5:61db996d231cb32b2fbf19328de17307", 
        "size": 2514, 
        "key": "README.md"
      }
    ], 
    "version": 1, 
    "id": "2410", 
    "conceptrecid": "2409", 
    "owner": 1532, 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2024.164", 
    "_oai": {
      "id": "oai:materialscloud.org:2410"
    }, 
    "status": "published", 
    "title": "DFT calculations of surface binding and interstitial hydrogen formation energies for plasma-facing materials", 
    "keywords": [
      "DFT", 
      "plasma-facing materials", 
      "nuclear fusion", 
      "surface binding energy", 
      "interstitial formation energy", 
      "MARVEL", 
      "EUROfusion"
    ]
  }, 
  "revision": 5, 
  "created": "2024-10-16T11:07:56.791869+00:00"
}