Stress-dependence of generalized stacking fault energies: a DFT study

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{
  "revision": 1, 
  "id": "282", 
  "created": "2020-05-12T13:53:33.438139+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2019.0089/v1", 
    "status": "published", 
    "title": "Stress-dependence of generalized stacking fault energies: a DFT study", 
    "mcid": "2019.0089/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "README", 
        "key": "README.txt", 
        "size": 540, 
        "checksum": "md5:1788231fa8808cf1b1fed5935e891617"
      }, 
      {
        "description": "VASP key input and output of the GSFE calculations under various tensile stress, for Cu, Al, and Mg.", 
        "key": "20180426_SF_stress_dependence_least.tar.xz", 
        "size": 60496408, 
        "checksum": "md5:ef4b3cf8a3a5fa9b0a4342f59eeace95"
      }, 
      {
        "description": "The patch file to VASP source code which enables the implementation of applied normal stress.", 
        "key": "vasp_mypatch-master.zip", 
        "size": 3948, 
        "checksum": "md5:31994952f9b820a81bfc2dac2adf517c"
      }
    ], 
    "owner": 18, 
    "_oai": {
      "id": "oai:materialscloud.org:282"
    }, 
    "keywords": [
      "ERC", 
      "stacking fault stress dependence", 
      "generalized stacking fault energy", 
      "inelastic displacement of stacking fault", 
      "MARVEL/DD2"
    ], 
    "conceptrecid": "281", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1016/j.jmps.2018.09.007", 
        "url": "", 
        "comment": "Paper in which these DFT results are presented.", 
        "citation": "P. Andric, B. Yin, W. A. Curtin, Journal of the Mechanics and Physics of Solids, 122, 262-279 (2019)"
      }
    ], 
    "publication_date": "Dec 17, 2019, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "282", 
    "description": "Generalized stacking fault energy (GSFE) is a crucial material property for describing nanoscale plasticity in crystalline materials, such as dislocation dissociation, nucleation, and twinning. The dependence of the GSFE on applied stress normal to the stacking fault (SF) plane has been suggested to influence such phenomena. Here, the SF stress dependence is analyzed through (i) the generalized stacking fault potential energy (GSFE) and (ii) the generalized stacking fault enthalpy (GSFH). Our DFT calculations reveal that the GSFE is almost independent of the applied normal stress, which contradicts the long-standing wisdom and previous studies. We also reveal the inelastic inter-planar normal displacement associated with the SF. The coupling between the positive inelastic normal displacement and the applied normal stress decreases the GSFH.", 
    "version": 1, 
    "contributors": [
      {
        "email": "binglun.yin@epfl.ch", 
        "affiliations": [
          "Laboratory for Multiscale Mechanics Modeling (LAMMM), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Yin", 
        "givennames": "Binglun"
      }, 
      {
        "affiliations": [
          "Laboratory for Multiscale Mechanics Modeling (LAMMM), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Andric", 
        "givennames": "Predrag"
      }, 
      {
        "affiliations": [
          "Laboratory for Multiscale Mechanics Modeling (LAMMM), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Curtin", 
        "givennames": "W. A."
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2019-12-17T00:00:00+00:00"
}