Anomalously low vacancy formation energies and migration barriers at Cu/AlN interfaces from ab initio calculations

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{
  "revision": 2, 
  "id": "2078", 
  "created": "2024-02-08T04:03:14.158454+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:kd-m4", 
    "status": "published", 
    "title": "Anomalously low vacancy formation energies and migration barriers at Cu/AlN interfaces from ab initio calculations", 
    "mcid": "2024.24", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "The data is provided for ab initio calculations of vacancy formation energies and migration barriers in the Cu/AlN nano-multilayers. For each subfolder, the separate README files are provided.", 
        "key": "data.zip", 
        "size": 10463122985, 
        "checksum": "md5:82e2ed445831c3cb98cc800546299420"
      }
    ], 
    "owner": 969, 
    "_oai": {
      "id": "oai:materialscloud.org:2078"
    }, 
    "keywords": [
      "nanomultilayers", 
      "metal-ceramic interfaces", 
      "vacancy-driven diffusion", 
      "ab initio", 
      "MARVEL/DD1"
    ], 
    "conceptrecid": "2077", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "citation": "Y. Muller, A. Antusek, L.P.H. Jeurgens, V. Turlo, in preparation"
      }
    ], 
    "publication_date": "Feb 08, 2024, 17:34:20", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2078", 
    "description": "It is well known that interfaces in nanomaterials can act as ultra-fast short-circuit diffusion paths, as originating from local structural, chemical and/or electronic modifications at the interface. For example, the interface diffusivity of Cu in Cu/AlN nanomultilayers can be up to two orders of magnitude higher as compared to the bulk, which may promote interfacial premelting of Cu. Extensive ab initio calculations of vacancy formation and migration energies in Cu/AlN nanomultilayers were performed to arrive at the fundamental understanding of such anomalously fast interface diffusion phenomena. It was found that both the metallic Al-terminated interface and the mixed-bonded N-terminated interface promote high atomic interface mobilities by lowering the vacancy formation and vacancy migration energies in the interfacial Cu planes. Moreover, the out-of-plane vacancy migration energies highlights a strong tendency of vacancy segregation toward both interfaces.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Empa - Swiss Federal Laboratories for Materials Science and Technology, Thun, Switzerland"
        ], 
        "familyname": "Muller", 
        "givennames": "Yann"
      }, 
      {
        "affiliations": [
          "Slovak University of Technology in Bratislava, ATRI, Faculty of Materials Science and Technology, J. Bottu 25, 917 24 Trnava, Slovak Republic"
        ], 
        "familyname": "Antusek", 
        "givennames": "Andrej"
      }, 
      {
        "affiliations": [
          "Empa - Swiss Federal Laboratories for Materials Science and Technology, Dubendorf, Switzerland"
        ], 
        "familyname": "Jeurgens", 
        "givennames": "Lars"
      }, 
      {
        "email": "vladyslav.turlo@empa.ch", 
        "affiliations": [
          "Empa - Swiss Federal Laboratories for Materials Science and Technology, Thun, Switzerland"
        ], 
        "familyname": "Turlo", 
        "givennames": "Vladyslav"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-02-08T16:34:20.716674+00:00"
}