About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
High Entropy Alloys VIII
|
Presentation Title |
J-74: Ab Initio Modeling of Large Defects in γ, γ', and γ" Superalloys |
Author(s) |
Saro San , Wai-Yim Ching |
On-Site Speaker (Planned) |
Saro San |
Abstract Scope |
Using first-principles methods based on density functional theory, we explore the structural, electronic and mechanical properties of 7 interface and defect-containing models on Ni-based alloys. The alloy phase of (Ni) and (Ni3Al) are solid solution on FCC lattice and (Ni3Nb) on BCT. The supercell for and models and supercell for
with 864 atoms each is carefully constructed and fully relaxed. We investigate the interface between and of the three models of inclusion of in as precipitate with different volumes. By removing the included precipitate and then fully relax the models again, we obtain three models with specific voids of different porosity. The electronic structure, partial charge distribution, interatomic bonding and mechanical properties of these 7 models are calculated. The results show that the defect models are more ductile than the pure alloy system. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume; Planned: Supplemental Proceedings volume |