| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Magnetism and Magnetic Materials
|
| Presentation Title |
Effect of Magnetic Disorder on Defect Properties in Nickel using Electronic Structure Calculations and Machine-learning Interatomic Potential |
| Author(s) |
Didier Bathellier, Pär Olsson |
| On-Site Speaker (Planned) |
Didier Bathellier |
| Abstract Scope |
Nickel (Ni)-based alloys are widely used in various industries, and are model alloys for Austenitic steels which play an important role in ensuring the integrity, durability, and long-term performance of current nuclear reactors. The possible application of face centered cubic alloys in Lead-cooled Fast Reactors (LFR), however, needs to be confirmed by knowing accurately their behavior during operation. This issue requires to study the evolution of their physical and chemical properties as a function of temperature and chemical composition. In the present study, we carry out Density Functional Theory (DFT) calculations using a Disordered Local Moment-Molecular Dynamics (DLM-MD) model to study the effect of magnetic disorder of the paramagnetic state on defect properties in pure Ni as a function of temperature. We also develop a machine-learning interatomic potential (MLIP), trained on our DFT database, in order to compute the anharmonic contribution of defect formation entropies. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Magnetic Materials, Modeling and Simulation, Copper / Nickel / Cobalt |