Machine learning for metallurgy: a neural network potential for Al-Cu

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{
  "metadata": {
    "_oai": {
      "id": "oai:materialscloud.org:515"
    }, 
    "description": "High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic-scale phenomena, particularly during early-stage nucleation and growth.  Atomistic modeling using interatomic potentials is a desirable tool for understanding the detailed phenomena involved in precipitation and strengthening, which requires length and time scales far larger than those accessible by first-principles methods.  Current interatomic potentials for alloys are not, however, sufficiently accurate for such studies.  Here, a family of neural-network potentials (NNPs) for the Al-Cu system is presented as a first example of a machine-learning potential that can achieve near-first-principles accuracy for many different metallurgically-important aspects of this alloy.  High fidelity predictions of intermetallic compounds, elastic constants, dilute solid-solution energetics, precipitate/matrix interfaces, generalized stacking fault energies, and surfaces for slip in matrix and precipitates, antisite defect energies, and other quantities, are shown.  The NNPs also capture the subtle entropically-induced transition between \u03b8' and \u03b8 at temperatures around 600K.  Many comparisons are made with the state-of-the-art Angular-Dependent Potential for Al-Cu, demonstrating the significant quantitative benefit of a machine-learning approach.  A preliminary kinetic Monte Carlo study shows the NNP to predict the emergence of GP zones in Al 4%Cu at T=300K in agreement with experiments.  The NNP shows some significant transferability to defects and properties outside the structures used to develop the NNP but also shows some errors, highlighting that the use of any interatomic potential requires careful validation in application to specific metallurgical problems of interest.", 
    "conceptrecid": "398", 
    "version": 3, 
    "edited_by": 105, 
    "mcid": "2020.119", 
    "id": "515", 
    "license": "Creative Commons Attribution 4.0 International", 
    "contributors": [
      {
        "email": "daniel.marchand@epfl.ch", 
        "affiliations": [
          "Institute of Mechanical Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015, Vaud, Switzerland"
        ], 
        "familyname": "Marchand", 
        "givennames": "Daniel"
      }, 
      {
        "email": "Abhinav.Jain@epfl.ch", 
        "affiliations": [
          "Institute of Mechanical Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015, Vaud, Switzerland"
        ], 
        "familyname": "Jain", 
        "givennames": "Abhinav"
      }, 
      {
        "email": "Albert.Glensk@epfl.ch", 
        "affiliations": [
          "Institute of Mechanical Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015, Vaud, Switzerland"
        ], 
        "familyname": "Glensk", 
        "givennames": "Albert"
      }, 
      {
        "email": "william.curtin@epfl.ch", 
        "affiliations": [
          "Institute of Mechanical Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015, Vaud, Switzerland"
        ], 
        "familyname": "Curtin", 
        "givennames": "W. A."
      }
    ], 
    "references": [
      {
        "citation": "D. Marchand, A. Jain, A. Glensk, and W. A. Curtin, Physical Review Materials, 4, 1-21 (2020)", 
        "doi": "https://doi.org/10.1103/PhysRevMaterials.4.103601", 
        "url": "https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.103601", 
        "comment": "Paper corresponding with the data", 
        "type": "Journal reference"
      }
    ], 
    "_files": [
      {
        "key": "AllResultsSummary.tar.gz", 
        "checksum": "md5:85caa1e8a850ef614aa756024b2344ad", 
        "description": "Summary results in json format for all potentials tested in this work + DFT", 
        "size": 2229122
      }, 
      {
        "key": "AlCu-n2p2_inputdata.tar.gz", 
        "checksum": "md5:c5d92750d28eebe0c6100b9bb708d9ad", 
        "description": "All the training data used to generate the NNP: each structure has a uuid linking it to the AiiDA DB", 
        "size": 4793184
      }, 
      {
        "key": "n2p2_potentials.tar.gz", 
        "checksum": "md5:dfa21b3648e64f7ef86ded95f2e4753a", 
        "description": "All NNP potentials used in this study", 
        "size": 2148398
      }, 
      {
        "key": "README.txt", 
        "checksum": "md5:33c605baa8ca6bb83ae934b961276128", 
        "description": "Description of all Files and links to codes", 
        "size": 4634
      }, 
      {
        "key": "aiida_repository.tar.gz", 
        "checksum": "md5:11db54839d0f1dd0cc26662faa4ea1a0", 
        "description": "Repository dump of AiiDA", 
        "size": 43665826780
      }, 
      {
        "key": "dmarchand_migrated.psql.tar.gz", 
        "checksum": "md5:29417bb86d6b0c861d395f22013e8911", 
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        "size": 97577337
      }
    ], 
    "is_last": true, 
    "keywords": [
      "Aluminum", 
      "Machine Learning", 
      "Metallurgy", 
      "MARVEL/DD2"
    ], 
    "owner": 105, 
    "status": "published", 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:6k-je", 
    "publication_date": "Oct 14, 2020, 13:09:25", 
    "title": "Machine learning for metallurgy: a neural network potential for Al-Cu"
  }, 
  "id": "515", 
  "updated": "2021-01-07T00:29:05.440541+00:00", 
  "created": "2020-08-31T09:09:10.065243+00:00", 
  "revision": 14
}