| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Stability in Extreme Environments
|
| Presentation Title |
Ab initio Simulations to Investigate Oxidation in Ni-based Single-crystal Superalloys |
| Author(s) |
Aidan O'Donnell, Tahir Cagin, Jean-Briac le Graverend |
| On-Site Speaker (Planned) |
Aidan O'Donnell |
| Abstract Scope |
Single-crystal superalloys operate at high temperatures, and their performance depends on factors, such as the concentration of minority elements, surface chemistry, and structure, in particular their effects on oxidation energetics and kinetics. We employ a systematic density functional method to study and examine the alloying energetics as a function of the concentration of binary alloys with Al, Cr, and Co. The energies of mixing are determined using Vienna Ab initio Simulation Package for distinct concentrations of the minority element. Using Boltzmann Statistics, we compute the probability weights of the particular configurations. We made use of these structures to develop models for different low index surfaces and calculated their surface formation energies. To study the oxidation energetics and kinetics, we conduct DFT calculations on the most likely surface models. Our objective is to understand the influence of crystallographic orientations and concentrations of doping elements, surface roughness and vacancy concentration on oxidation. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Temperature Materials, Modeling and Simulation |