| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Multi-Principal Element Alloys II
|
| Presentation Title |
J-25: DFT Investigation of FeNiCoCrMnAl and FeNiCoCrPdAl High Entropy Alloys: Fully Disordered versus Partially Disordered |
| Author(s) |
Nguyen-Dung Tran, Ying Chen |
| On-Site Speaker (Planned) |
Nguyen-Dung Tran |
| Abstract Scope |
High entropy alloy (HEA) represents a novel concept of alloy system in which multi-principle elements are mixed together in near-equiatomic proportions, resulting in some superior properties which attracts many researches recently. In this study, we investigate two 6-element high entropy alloys systems, e.g FeNiCoCrMnAl and FeNiCoCrPdAl in fcc and bcc single-phase solid solution, based on first-principle calculation and special quasi-random structure (SQS) model. The electronic structures and phase stability were calculated, with paying attention on the effect of Al content. Within equiatomic composition, we also consider the partially disordered L12, L10, and B2 structures in parallel with fully disordered ones, to investigate the effect of partial disordering on relative phase stability, considering the function of configurational mixing entropy by varying the concentration of constituents in sublattice sites, and the pair interaction preference among elements. Some partial disordering structures are found to be more stable than fully disordered ones. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
High-Entropy Alloys, Modeling and Simulation, |