Explaining the effect of in-plane strain on thermal degradation kinetics of Cu/W nano-multilayers

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{
  "updated": "2023-11-14T12:43:54.462983+00:00", 
  "created": "2023-08-29T07:07:22.379779+00:00", 
  "id": "1878", 
  "metadata": {
    "owner": 969, 
    "mcid": "2023.134", 
    "_files": [
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        "checksum": "md5:a9c282467915de8728b814a31c6880ce", 
        "description": "Experimental data used in the paper", 
        "key": "HTXRD_compressive_And_tensile.zip", 
        "size": 1486854
      }, 
      {
        "checksum": "md5:3975d022384afd7e40a89c00cdc82f64", 
        "description": "DFT data used in the paper", 
        "key": "DFT.zip", 
        "size": 209865872
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    ], 
    "contributors": [
      {
        "givennames": "Javier", 
        "affiliations": [
          "Laboratory for Advanced Materials Processing, Empa - Swiss Federal Laboratories for Materials Science and Technology, Thun, Switzerland"
        ], 
        "familyname": "Fernandez Troncoso"
      }, 
      {
        "givennames": "Giacomo", 
        "affiliations": [
          "Laboratory for Joining Technologies and Corrosion, Empa - Swiss Federal Laboratories for Materials Science and Technology, Duebendorf, Switzerland"
        ], 
        "familyname": "Lorenzin"
      }, 
      {
        "givennames": "Claudia", 
        "affiliations": [
          "Laboratory for Joining Technologies and Corrosion, Empa - Swiss Federal Laboratories for Materials Science and Technology, Duebendorf, Switzerland"
        ], 
        "familyname": "Cancellieri"
      }, 
      {
        "givennames": "Vladyslav", 
        "affiliations": [
          "Laboratory for Advanced Materials Processing, Empa - Swiss Federal Laboratories for Materials Science and Technology, Thun, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials MARVEL, Empa, Thun, Switzerland"
        ], 
        "familyname": "Turlo", 
        "email": "vladyslav.turlo@empa.ch"
      }
    ], 
    "status": "published", 
    "keywords": [
      "nano-multilayers", 
      "degradation kinetics", 
      "Cu/W", 
      "in-plane strain", 
      "vacancy-driven diffusion", 
      "ab initio calculations"
    ], 
    "id": "1878", 
    "version": 1, 
    "license_addendum": null, 
    "conceptrecid": "1877", 
    "title": "Explaining the effect of in-plane strain on thermal degradation kinetics of Cu/W nano-multilayers", 
    "doi": "10.24435/materialscloud:ah-f4", 
    "is_last": true, 
    "publication_date": "Aug 31, 2023, 10:14:29", 
    "_oai": {
      "id": "oai:materialscloud.org:1878"
    }, 
    "license": "Creative Commons Attribution 4.0 International", 
    "edited_by": 969, 
    "description": "Thermal annealing experiments evidence opposite effect on the degradation kinetics of Cu/W nano-multilayers from compressive to tensile in-plane strain.  Besides higher activation energy, nano-multilayers with tensile strains degrade to nanocomposites faster than those with compressive strains. By assuming a vacancy-driven diffusion mechanism of degradation, we applied ab initio calculations to quantify different contributions to the corresponding diffusion coefficients in relation to in-plane strain. The average vacancy formation energy increases as the strain changes from compressive to tensile, which explains the higher experimental activation energy. The bulk in-plane and out-of-plane vacancy migration energies and corresponding diffusion prefactors highlight that enhanced transformation rate under tension can be explained by the segregation of non-equilibrium W vacancies to Cu/W interfaces. Our thermodynamic evaluation of grain boundary wetting and grooving by hybrid molecular dynamics/Monte Carlo method further supports this point, as both stress states enhance W grain separation to the same level.", 
    "references": [
      {
        "url": "https://ssrn.com/abstract=4575644", 
        "doi": "10.2139/ssrn.4575644", 
        "comment": "Preprint where the data is discussed", 
        "type": "Preprint", 
        "citation": "J.F. Troncoso, G. Lorenzin, C. Cancellieri, V. Turlo"
      }
    ]
  }, 
  "revision": 5
}