Coherent and semicoherent interfaces in titanium: structure, thermodynamics, migration

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{
  "id": "1965", 
  "updated": "2023-11-07T10:29:14.825216+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Siqi", 
        "affiliations": [
          "Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong SAR, China"
        ], 
        "email": "swang347-c@my.cityu.edu.hk", 
        "familyname": "Wang"
      }, 
      {
        "givennames": "Tongqi", 
        "affiliations": [
          "Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China"
        ], 
        "email": "tongqwen@hku.hk", 
        "familyname": "Wen"
      }, 
      {
        "givennames": "Jian", 
        "affiliations": [
          "Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong SAR, China"
        ], 
        "email": "jianhan@cityu.edu.hk", 
        "familyname": "Han"
      }, 
      {
        "givennames": "David", 
        "affiliations": [
          "Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China"
        ], 
        "email": "srol@hku.hk", 
        "familyname": "Srolovitz"
      }
    ], 
    "title": "Coherent and semicoherent interfaces in titanium: structure, thermodynamics, migration", 
    "_oai": {
      "id": "oai:materialscloud.org:1965"
    }, 
    "keywords": [
      "molecular dynamics simulation", 
      "free energy", 
      "Titanium interfaces"
    ], 
    "publication_date": "Nov 07, 2023, 11:29:14", 
    "_files": [
      {
        "key": "data.zip", 
        "description": "Input files, python codes, and important dump files used in the paper", 
        "checksum": "md5:ea2bffe27acc86fbb8ffc986218c5218", 
        "size": 1515635
      }
    ], 
    "references": [
      {
        "doi": "https://doi.org/10.48550/arXiv.2311.02897", 
        "citation": "Siqi Wang, Tongqi Wen, Jian Han, David J. Srolovitz, arXiv:2311.02897 [cond-mat.mtrl-sci]", 
        "type": "Preprint"
      }
    ], 
    "description": "The \u03b1/\u03b2 interface is central to the microstructure and mechanical properties of titanium alloys. We investigate the structure, thermodynamics and migration of the coherent and semicoherent Ti \u03b1/\u03b2 interfaces as a function of temperature and misfit strain via molecular dynamics (MD) simulations, thermodynamic integration and an accurate, DFT-trained Deep Potential. The structure of an equilibrium semicoherent interface consists of an array of steps, an array of misfit dislocations, and coherent terraces. Analysis determines the dislocation and step (disconnection) array structure and habit plane. The MD simulations show the detailed interface morphology dictated by intersecting disconnection arrays. The steps are shown to facilitate \u03b1/\u03b2 interface migration, while the misfit dislocations lead to interface drag; the drag mechanism is different depending on the direction of interface migration. These results are used to predict the nature of \u03b1 phase nucleation on cooling through the \u03b1-\u03b2 phase transition.", 
    "status": "published", 
    "license": "Creative Commons Attribution Share Alike 4.0 International", 
    "conceptrecid": "1964", 
    "is_last": true, 
    "mcid": "2023.167", 
    "edited_by": 576, 
    "id": "1965", 
    "owner": 1183, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:3s-h1"
  }, 
  "revision": 5, 
  "created": "2023-11-07T05:46:42.073039+00:00"
}