Theory of spontaneous grain boundary roughening in high entropy alloys

JSON Export

{
  "id": "1501", 
  "updated": "2022-11-03T14:19:37.603493+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Carolina", 
        "affiliations": [
          "Laboratory for Multiscale Mechanics Modeling, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
        ], 
        "familyname": "Baruffi"
      }, 
      {
        "givennames": "William", 
        "affiliations": [
          "Laboratory for Multiscale Mechanics Modeling, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland", 
          "Faculty of Engineering, Brown University, Providence, RI 02912, USA"
        ], 
        "email": "William_Curtin@brown.edu", 
        "familyname": "Curtin"
      }
    ], 
    "title": "Theory of spontaneous grain boundary roughening in high entropy alloys", 
    "_oai": {
      "id": "oai:materialscloud.org:1501"
    }, 
    "keywords": [
      "High entropy alloys", 
      "Grain boundaries", 
      "Spontaneous roughening", 
      "Pinning"
    ], 
    "publication_date": "Nov 03, 2022, 15:19:37", 
    "_files": [
      {
        "key": "theo_of_GBrough_inHEAs.zip", 
        "description": "data and scripts relative to the publication", 
        "checksum": "md5:d363798a3d63a2bbf2c08970009f9fbe", 
        "size": 582031880
      }
    ], 
    "references": [
      {
        "doi": "https://doi.org/10.1016/j.actamat.2022.118011", 
        "citation": "Baruffi, C., and W. A. Curtin. \"Theory of spontaneous grain boundary roughening in high entropy alloys.\", Acta Materialia, p.118011 (2022)", 
        "url": "https://www.sciencedirect.com/science/article/pii/S1359645422003925", 
        "type": "Journal reference"
      }
    ], 
    "description": "High Entropy Alloys (HEAs) are a new broad class of near-random solid solution alloys that can possess some impressive mechanical and physical properties including high stability against grain growth (i.e. low grain boundary (GB) mobility). Here, it is shown that an initially flat GB in an HEA can become spontaneously rough, driven by natural local compositional fluctuations. Roughening lowers the total GB energy and thus can inhibit migration. A parameter-free theoretical framework is developed to demonstrate the energetics and size scales of the roughening in terms of solute/GB interaction energies and GB disconnection energies. Above a critical level of solute/GB interactions, a planar GB is predicted to roughen down to the scale of the GB periodic unit. A similar theory for 1D GBs (minimum periodic length in one direction) is also developed since such geometries are common in atomistic simulations. Specific predictions are made for the symmetric tilt boundaries \u03a317 [100] (530) and \u03a35 [100] (310) in a model CoCuFeNi alloy and atomistic simulations demonstrate roughening consistent with the theory. Analysis of the stresses needed to drive migration shows how migration can be inhibited or enhanced, rationalizing variations in mobility of GBs in HEAs.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "1500", 
    "is_last": true, 
    "mcid": "2022.134", 
    "edited_by": 576, 
    "id": "1501", 
    "owner": 859, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:e7-77"
  }, 
  "revision": 4, 
  "created": "2022-10-27T12:53:18.997638+00:00"
}