<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Ching, Wai-Yim</dc:creator> <dc:creator>San, Saro</dc:creator> <dc:creator>Zhou, Caizhi</dc:creator> <dc:creator>Sakidja, Ridwan</dc:creator> <dc:date>2022-06-10</dc:date> <dc: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 (Ni₄₄₄Cr₂₀₂Co₇₉Al₅₆Ti₂₅Mo₂₅Fe₁₂Mn₃Si₅C₁₂B) and Inconel740 (Ni₃₇₃Cr₂₄₆Co₁₅₃Al₃₃Ti₂₁Nb₆MoFe₆ Mn₃Si₁₇C₅). 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.</dc:description> <dc:identifier>https://staging-archive.materialscloud.org/record/2022.74</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:k9-t5</dc:identifier> <dc:identifier>mcid:2022.74</dc:identifier> <dc:identifier>oai:materialscloud.org:1374</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>Effective charge</dc:subject> <dc:subject>Haynes282</dc:subject> <dc:subject>Inconel740</dc:subject> <dc:title>Ab initio simulation of structure and properties in Ni-based superalloys Haynes282 and Inconel740</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>