High-throughput computational screening for solid-state Li-ion conductors

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{
  "revision": 7, 
  "id": "256", 
  "created": "2020-05-12T13:53:26.890402+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2019.0077/v1", 
    "status": "published", 
    "title": "High-throughput computational screening for solid-state Li-ion conductors", 
    "mcid": "2019.0077/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "README where the content of the aiida-export file is explained in more detail, including the group names.", 
        "key": "README.txt", 
        "size": 908, 
        "checksum": "md5:3adef433ac13a114c8d9d8f95571d917"
      }, 
      {
        "description": "The AiiDA-export file screening.aiida contains the first-principles molecular dynamics simulations and results trajectories as described in the README.", 
        "key": "screening.aiida", 
        "size": 21298220514, 
        "checksum": "md5:99de1623cf3f1b73e0055e6fe0e45ebe"
      }
    ], 
    "owner": 381, 
    "_oai": {
      "id": "oai:materialscloud.org:256"
    }, 
    "keywords": [
      "first-principles molecular dynamics", 
      "Li-ion conductors", 
      "solid-state electrolytes", 
      "computational high-throughput screening", 
      "MARVEL/Inc1 ", 
      "BIG-MAP"
    ], 
    "conceptrecid": "255", 
    "is_last": false, 
    "references": [
      {
        "type": "Preprint", 
        "doi": "", 
        "url": "https://arxiv.org/abs/1909.00623", 
        "comment": "Preprint where the data is discussed", 
        "citation": "L. Kahle, A. Marcolongo, N. Marzari, arXiv:1909.00623 [cond-mat], September 2019"
      }, 
      {
        "type": "Journal reference", 
        "doi": "10.1039/C9EE02457C", 
        "url": "https://pubs.rsc.org/en/content/articlelanding/2020/ee/c9ee02457c", 
        "comment": "Paper in which the method and data are described", 
        "citation": "L. Kahle, A. Marcolongo, N. Marzari, Energy & Environmental Science 13, 928-948 (2020)"
      }
    ], 
    "publication_date": "Oct 28, 2019, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "256", 
    "description": "We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from ~1400 unique Li-containing materials, of which ~900 are insulators at the level of density-functional theory. For those, we calculate the diffusion coefficient in a highly automated fashion, using extensive molecular dynamics simulations on a potential energy surface (the recently published pinball model) fitted on first-principles forces. The ~130 most promising candidates are studied with full first-principles molecular dynamics, first at high temperature and then more extensively for the 78 most promising candidates. The results of the first-principles simulations of the candidate solid-state electrolytes found are discussed in detail. ", 
    "version": 1, 
    "contributors": [
      {
        "email": "leonid.kahle@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, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Kahle", 
        "givennames": "Leonid"
      }, 
      {
        "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, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marcolongo", 
        "givennames": "Aris"
      }, 
      {
        "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, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2024-04-26T16:23:46.976058+00:00"
}