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

Wai-Yim Ching1*, Saro San1, Caizhi Zhou2, Ridwan Sakidja3

1 Department of Physics and Astronomy, University of Missouri Kansas City, Kansas City Missouri, 64110

2 Department of Mechanical Engineering, University of South Carolina, Columbia, SC 29208

3 Department of Physics, Astronomy and Materials Science, Missouri State University, Springfield, MO 65897

* Corresponding authors emails: chingw@umkc.edu
DOI10.24435/materialscloud:k9-t5 [version v1]

Publication date: Jun 10, 2022

How to cite this record

Wai-Yim Ching, Saro San, Caizhi Zhou, Ridwan Sakidja, Ab initio simulation of structure and properties in Ni-based superalloys Haynes282 and Inconel740, Materials Cloud Archive 2022.74 (2022), doi: 10.24435/materialscloud:k9-t5.


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.

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File name Size Description
Partial Charge Table.txt
459 Bytes Partial charge Table


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Effective charge Haynes282 Inconel740

Version history:

2022.74 (version v1) [This version] Jun 10, 2022 DOI10.24435/materialscloud:k9-t5