About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Thermodynamics and Kinetics of Alloys
|
Presentation Title |
Impact of Magnetic Excitation and Transition on Atomic Diffusion in Fe Alloys |
Author(s) |
Chu-Chun Fu, Anton Schneider, Kangming Li |
On-Site Speaker (Planned) |
Chu-Chun Fu |
Abstract Scope |
Several thermodynamic and kinetic properties of Fe alloys are strongly affected by magnetism. With increrasing temperatures, magnetic excitations and lattice vibrations emerge and interact with chemical effects.. So far, a quantitative modelling of these coupled effects is still challenging.
We propose an efficient modelling approach to predict atomic-diffusion properties versus temperature and composition. It consists in coupled spin-atomic Monte Carlo simulations using magnetic effective interaction models parameterized from first-principles results. We apply the method to predict equilibrium vacancy concentration and tracer diffusion coefficients in dilute and concentrated Fe alloys. We focus particularly on the effects of magnetic excitation and transition. The obtained results are consistent with available experimental data.
This approach is also promising for the study of more complex kinetic processes such as phase ordering and precipitation. |
Proceedings Inclusion? |
Planned: |
Keywords |
Iron and Steel, Computational Materials Science & Engineering, |