Dislocation-grain boundary interaction dataset for FCC Cu

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{
  "revision": 7, 
  "id": "2643", 
  "created": "2025-04-18T16:25:15.119098+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:sy-35", 
    "status": "published", 
    "title": "Dislocation-grain boundary interaction dataset for FCC Cu", 
    "mcid": "2025.65", 
    "license_addendum": "Can I choose to release the metadata under the Creative Commons Attribution 4.0 International? The publisher asked us to \"Please also assign the metadata a CC BY license (instead of CC BY-SA).\"", 
    "_files": [
      {
        "description": "Readme file explains the content of the zip database.", 
        "key": "README.txt", 
        "size": 1452, 
        "checksum": "md5:e16d67a42ada7abd972c13fba8336097"
      }, 
      {
        "description": "Data for dislocation-GB interaction in Cu", 
        "key": "DisGB_data.zip", 
        "size": 7112112136, 
        "checksum": "md5:650cd1254c0912b0380d24ac0f24897d"
      }
    ], 
    "owner": 1503, 
    "_oai": {
      "id": "oai:materialscloud.org:2643"
    }, 
    "keywords": [
      "Dislocation-Grain Boundary Interaction", 
      "Material Science", 
      "Grain boundary structure"
    ], 
    "conceptrecid": "2361", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "citation": "Khanh Dang, Sumit Suresh, Avanish Mishra, Ian Chesser, Nithin Matthew, Edward M Kober1, and Saryu Fensin, submitted to Scientific Data."
      }
    ], 
    "publication_date": "Apr 28, 2025, 17:44:25", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2643", 
    "description": "Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic structures on the outcome of this interaction can accelerate new alloy design strategies that tailors materials\u2019 microstructures. Previous studies have focused only on the subset of minimum-energy grain boundary structures. We present a comprehensive database of dislocation-grain boundary interaction for edge, screw, and 60o mixed dislocation with 587 < 110 > and < 112 > symmetric tilt grain boundary in FCC Cu consisting of 73 minimum-energy grain boundary structures and 514 metastable ones. The dataset contains the outcomes for 5234 unique interactions with a particular dislocation type, grain boundary structure, and applied shear stress.", 
    "version": 3, 
    "contributors": [
      {
        "email": "kqdang@lanl.gov", 
        "affiliations": [
          "Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA"
        ], 
        "familyname": "Dang", 
        "givennames": "Khanh"
      }, 
      {
        "email": "sumit.athikavilsuresh@wolfspeed.com", 
        "affiliations": [
          "Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA"
        ], 
        "familyname": "Suresh", 
        "givennames": "Sumit"
      }, 
      {
        "email": "avanish@lanl.gov", 
        "affiliations": [
          "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA"
        ], 
        "familyname": "Mishra", 
        "givennames": "Avanish"
      }, 
      {
        "email": "ichesser@lanl.gov", 
        "affiliations": [
          "X Computational Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA"
        ], 
        "familyname": "Chesser", 
        "givennames": "Ian"
      }, 
      {
        "email": "mathewni@lanl.gov", 
        "affiliations": [
          "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA"
        ], 
        "familyname": "Matthew", 
        "givennames": "Nithin"
      }, 
      {
        "email": "emk@lanl.gov", 
        "affiliations": [
          "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA"
        ], 
        "familyname": "Kober", 
        "givennames": "Edward"
      }, 
      {
        "email": "saryuj@lanl.gov", 
        "affiliations": [
          "Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA"
        ], 
        "familyname": "Fensin", 
        "givennames": "Saryu"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2025-04-28T15:44:25.280520+00:00"
}