About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium: Data-Driven Materials Discovery and Phase Stability
|
| Presentation Title |
Irreversible Thermodynamic Basis for the Phase-field Method of Ordered Stoichiometric Compounds |
| Author(s) |
Long-Qing Chen, Yanzhou Ji, Yueze Tan |
| On-Site Speaker (Planned) |
Long-Qing Chen |
| Abstract Scope |
This work was motivated by early collaborative effort with this year’s Hume-Rothery Awardee, Chris Wolverton, then at Ford Motor Company, on the formation of metastable, stoichiometric theta-prime precipitates in Al-alloys. At a given temperature, the chemical potential of a stoichiometric compound is described by a single point in the chemical potential plot as a function of composition, which poses a significant challenge for the continuum phase-field method. We recently reported a phase-field model of stoichiometric compounds, which avoids the widely used but thermodynamically inconsistent parabolic approximation. This presentation will focus on discussing its thermodynamic basis starting from a modern version of the first law of thermodynamics. The formulation is generally applicable to multiple coexisting compounds and solution phases in multicomponent systems and to modeling a wide range of processes such as vapor-phase deposition of thin films or 2D materials, electrochemical deposition, SEI formation in batteries, oxidation of alloys, etc. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, ICME, Phase Transformations |