About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Phase stability and Atomic Diffusion in fcc Fe-Ni Alloys: Interplay between Magnetic and Chemical Degrees of Freedom |
Author(s) |
Kangming Li, Chu-Chun Fu, Maylise Nastar |
On-Site Speaker (Planned) |
Kangming Li |
Abstract Scope |
Various modelling efforts have been devoted to understand the phase stability and atomic diffusion in Fe-Ni systems, a well-known prototype of austenitic steels. However, the effects of magnetic excitations and transitions on these properties, which are known to be important in Fe-alloys, are still unclear and often neglected. A close interplay with chemical order is also expected as Fe-Ni systems undergo chemical and magnetic transitions within a narrow temperature interval. In this study, we construct ab initio-parametrized effective interaction models, including both chemical and magnetic variables and the vibrational entropy, for fcc Fe-Ni alloys. We perform Monte Carlo simulations to obtain the thermodynamic and diffusion properties over the whole concentration range and across the chemical/magnetic transition temperatures. The correlated effects of chemical and magnetic degrees of freedom on the phase diagram and vacancy- and self-interstitial-mediated diffusion are discussed. |
Proceedings Inclusion? |
Planned: |