About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Interplay between Thermodynamics and Kinetics in Solid-state Synthesis |
Author(s) |
Katsuyo S. Thornton |
On-Site Speaker (Planned) |
Katsuyo S. Thornton |
Abstract Scope |
Solid-state synthesis is widely used to produce a variety of multicomponent compounds. In particular, solid-state metathesis has recently been demonstrated for synthesis of compounds that are difficult to produce by other synthesis routes. However, such a process involves at least two anion species and two cation species, leading to a highly complex thermodynamic landscape as well as kinetics. Therefore, the fundamental understanding behind the metathesis reaction is still lacking. Phase field modeling is uniquely suited to elucidate such processes at the microstructure scale because it accounts for the interplay between the thermodynamics and kinetics. In this work, a phase field model is developed and applied to solid-state synthesis to gain insights into the process, including how the connectivities between precursor phases affect the kinetics. This work was supported by EFRC GENESIS: A Next Generation Synthesis Center funded by the U.S. Department of Energy under Award No. DE-SC0019212. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations |