Ab initio simulation of structure and properties in Ni-based superalloys Haynes282 and Inconel740

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{
  "metadata": {
    "edited_by": 576, 
    "owner": 774, 
    "description": "The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based super alloys are calculated by using ab initio density functional theory methods. The alloys are in the face centered cubic lattice having 864 atoms and eleven elements: Haynes282 (Ni\u2084\u2084\u2084Cr\u2082\u2080\u2082Co\u2087\u2089Al\u2085\u2086Ti\u2082\u2085Mo\u2082\u2085Fe\u2081\u2082Mn\u2083Si\u2085C\u2081\u2082B) and Inconel740 (Ni\u2083\u2087\u2083Cr\u2082\u2084\u2086Co\u2081\u2085\u2083Al\u2083\u2083Ti\u2082\u2081Nb\u2086MoFe\u2086\nMn\u2083Si\u2081\u2087C\u2085). These multi-component alloys have very complex electronic structure, bonding and partial charge distributions depending on the composition and strength of local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Comparison with more conventional high entropy alloys with equal components are discussed.", 
    "keywords": [
      "Effective charge", 
      "Haynes282", 
      "Inconel740"
    ], 
    "is_last": true, 
    "title": "Ab initio simulation of structure and properties in Ni-based superalloys Haynes282 and Inconel740", 
    "status": "published", 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:k9-t5", 
    "conceptrecid": "1373", 
    "_files": [
      {
        "checksum": "md5:956da2ca8fdad582afc3a14b7f681ad0", 
        "description": "Partial charge Table", 
        "key": "Partial Charge Table.txt", 
        "size": 459
      }
    ], 
    "references": [
      {
        "citation": "W.-Y. Ching and P. Rulis, Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals. Oxford University Press, 2012.", 
        "comment": "Book describe the OLCAO method", 
        "url": "https://oxford.universitypressscholarship.com/view/10.1093/acprof:oso/9780199575800.001.0001/acprof-9780199575800", 
        "doi": "DOI:10.1093/acprof:oso/9780199575800.001.0001", 
        "type": "Software"
      }
    ], 
    "contributors": [
      {
        "givennames": "Wai-Yim", 
        "affiliations": [
          "Department of Physics and Astronomy, University of Missouri Kansas City, Kansas City \nMissouri, 64110"
        ], 
        "familyname": "Ching", 
        "email": "chingw@umkc.edu"
      }, 
      {
        "givennames": "Saro", 
        "affiliations": [
          "Department of Physics and Astronomy, University of Missouri Kansas City, Kansas City \nMissouri, 64110"
        ], 
        "familyname": "San"
      }, 
      {
        "givennames": "Caizhi", 
        "affiliations": [
          "Department of Mechanical Engineering, University of South Carolina, Columbia, SC 29208"
        ], 
        "familyname": "Zhou"
      }, 
      {
        "givennames": "Ridwan", 
        "affiliations": [
          "Department of Physics, Astronomy and Materials Science, Missouri State University,  \nSpringfield, MO 65897"
        ], 
        "familyname": "Sakidja"
      }
    ], 
    "_oai": {
      "id": "oai:materialscloud.org:1374"
    }, 
    "publication_date": "Jun 10, 2022, 08:41:40", 
    "mcid": "2022.74", 
    "version": 1, 
    "id": "1374", 
    "license": "Creative Commons Attribution 4.0 International"
  }, 
  "revision": 7, 
  "created": "2022-06-04T18:58:30.834242+00:00", 
  "id": "1374", 
  "updated": "2022-06-10T06:41:40.649974+00:00"
}